(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

C138H170N50O29S6 — CID 158195243

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cc(C)[nH]n1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)nc1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)ncnc2OC)nc1
InChIInChI=1S/C24H30N8O5S.C24H30N8O4S.3C23H28N8O5S.C21H26N10O5S/c1-7-31-12-11-17(29-31)23-27-28-24(32(23)21-19(35-4)9-8-10-20(21)36-5)30-38(33,34)16(3)22(37-6)18-14-25-15(2)13-26-18;1-7-31-12-11-18(29-31)23-27-28-24(32(23)21-19(35-5)9-8-10-20(21)36-6)30-37(33,34)17(4)16(3)22-25-13-15(2)14-26-22;1-13-11-24-21(25-12-13)20(36-6)15(3)37(32,33)30-23-29-28-22(16-10-14(2)26-27-16)31(23)19-17(34-4)8-7-9-18(19)35-5;1-14(21-24-12-16(34-4)13-25-21)15(2)37(32,33)29-23-27-26-22(17-10-11-30(3)28-17)31(23)20-18(35-5)8-7-9-19(20)36-6;1-6-30-11-10-16(28-30)22-26-27-23(31(22)19-17(35-4)8-7-9-18(19)36-5)29-37(33,34)15(3)20(32)21-24-12-14(2)13-25-21;1-12(17-22-9-14(34-4)10-23-17)13(2)37(32,33)29-21-27-26-18(15-7-8-30(3)28-15)31(21)16-19(35-5)24-11-25-20(16)36-6/h8-14,16,22H,7H2,1-6H3,(H,28,30);8-14,16-17H,7H2,1-6H3,(H,28,30);7-12,15,20H,1-6H3,(H,26,27)(H,29,30);7-15H,1-6H3,(H,27,29);7-13,15,20,32H,6H2,1-5H3,(H,27,29);7-13H,1-6H3,(H,27,29)/t16-,22-;16-,17-;15-,20-;14-,15-;15-,20-;12-,13-/m000000/s1
InChIKeyGAGLJIDYYAFGIH-ZTPAOIHCSA-N
MW3185.60 g/mol
LogP14.34
Rot. Bonds61

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 158195243) has the molecular formula C138H170N50O29S6 and a molecular weight of 3185.60 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
PubChem CID158195243
Molecular FormulaC138H170N50O29S6
Molecular Weight3185.60 g/mol
Exact Mass3183.17
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cc(C)[nH]n1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)nc1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)ncnc2OC)nc1
InChIInChI=1S/C24H30N8O5S.C24H30N8O4S.3C23H28N8O5S.C21H26N10O5S/c1-7-31-12-11-17(29-31)23-27-28-24(32(23)21-19(35-4)9-8-10-20(21)36-5)30-38(33,34)16(3)22(37-6)18-14-25-15(2)13-26-18;1-7-31-12-11-18(29-31)23-27-28-24(32(23)21-19(35-5)9-8-10-20(21)36-6)30-37(33,34)17(4)16(3)22-25-13-15(2)14-26-22;1-13-11-24-21(25-12-13)20(36-6)15(3)37(32,33)30-23-29-28-22(16-10-14(2)26-27-16)31(23)19-17(34-4)8-7-9-18(19)35-5;1-14(21-24-12-16(34-4)13-25-21)15(2)37(32,33)29-23-27-26-22(17-10-11-30(3)28-17)31(23)20-18(35-5)8-7-9-19(20)36-6;1-6-30-11-10-16(28-30)22-26-27-23(31(22)19-17(35-4)8-7-9-18(19)36-5)29-37(33,34)15(3)20(32)21-24-12-14(2)13-25-21;1-12(17-22-9-14(34-4)10-23-17)13(2)37(32,33)29-21-27-26-18(15-7-8-30(3)28-15)31(21)16-19(35-5)24-11-25-20(16)36-6/h8-14,16,22H,7H2,1-6H3,(H,28,30);8-14,16-17H,7H2,1-6H3,(H,28,30);7-12,15,20H,1-6H3,(H,26,27)(H,29,30);7-15H,1-6H3,(H,27,29);7-13,15,20,32H,6H2,1-5H3,(H,27,29);7-13H,1-6H3,(H,27,29)/t16-,22-;16-,17-;15-,20-;14-,15-;15-,20-;12-,13-/m000000/s1
InChIKeyGAGLJIDYYAFGIH-ZTPAOIHCSA-N
XLogP14.34
TPSA927.43 Ų
H-Bond Donors8
H-Bond Acceptors72
Rotatable Bonds61
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003185.60
LogP ≤ 514.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1072

Analyze (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 158179354
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122701866
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 137521564
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 137521566
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide;(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide
CID 138719380
(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide;(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 138719381
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide;(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 138719387
N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 138719394
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 146401607
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide;(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide
CID 146401633
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 146401647
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-6-[[2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-6-[[2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]oxan-2-yl]pyrimidin-5-yl]methyl]oxan-2-yl]-3-methyl-4H-pyrimidin-5-yl]methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
CID 155481710

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (CID 158195243) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cc(C)[nH]n1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)nc1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)ncnc2OC)nc1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is GAGLJIDYYAFGIH-ZTPAOIHCSA-N. The full InChI is InChI=1S/C24H30N8O5S.C24H30N8O4S.3C23H28N8O5S.C21H26N10O5S/c1-7-31-12-11-17(29-31)23-27-28-24(32(23)21-19(35-4)9-8-10-20(21)36-5)30-38(33,34)16(3)22(37-6)18-14-25-15(2)13-26-18;1-7-31-12-11-18(29-31)23-27-28-24(32(23)21-19(35-5)9-8-10-20(21)36-6)30-37(33,34)17(4)16(3)22-25-13-15(2)14-26-22;1-13-11-24-21(25-12-13)20(36-6)15(3)37(32,33)30-23-29-28-22(16-10-14(2)26-27-16)31(23)19-17(34-4)8-7-9-18(19)35-5;1-14(21-24-12-16(34-4)13-25-21)15(2)37(32,33)29-23-27-26-22(17-10-11-30(3)28-17)31(23)20-18(35-5)8-7-9-19(20)36-6;1-6-30-11-10-16(28-30)22-26-27-23(31(22)19-17(35-4)8-7-9-18(19)36-5)29-37(33,34)15(3)20(32)21-24-12-14(2)13-25-21;1-12(17-22-9-14(34-4)10-23-17)13(2)37(32,33)29-21-27-26-18(15-7-8-30(3)28-15)31(21)16-19(35-5)24-11-25-20(16)36-6/h8-14,16,22H,7H2,1-6H3,(H,28,30);8-14,16-17H,7H2,1-6H3,(H,28,30);7-12,15,20H,1-6H3,(H,26,27)(H,29,30);7-15H,1-6H3,(H,27,29);7-13,15,20,32H,6H2,1-5H3,(H,27,29);7-13H,1-6H3,(H,27,29)/t16-,22-;16-,17-;15-,20-;14-,15-;15-,20-;12-,13-/m000000/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 3185.60 g/mol, XLogP of 14.34, 61 rotatable bonds, 8 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 158195243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).