(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C140H171N47O32S7 — CID 162160763

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](OC)c2ccc(C)cc2S(C)(=O)=O)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ccc(C)cn2)nnc1-c1ccn(C)n1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@@H](O)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccn(C)n1
InChIInChI=1S/C25H32N8O5S.C25H30N6O7S2.C24H29N7O5S.C23H28N8O5S.C22H26N8O6S.C21H26N10O4S/c1-15(2)38-22(23-26-13-16(3)14-27-23)17(4)39(34,35)31-25-29-28-24(18-11-12-32(5)30-18)33(25)21-19(36-6)9-8-10-20(21)37-7;1-16-10-11-17(22(14-16)39(6,32)33)21(38-5)15-40(34,35)29-25-27-26-24(18-12-13-30(2)28-18)31(25)23-19(36-3)8-7-9-20(23)37-4;1-15-10-11-17(25-14-15)22(36-6)16(2)37(32,33)29-24-27-26-23(18-12-13-30(3)28-18)31(24)21-19(34-4)8-7-9-20(21)35-5;1-14(17-12-25-20(36-6)13-24-17)15(2)37(32,33)29-23-27-26-22(16-10-11-30(3)28-16)31(23)21-18(34-4)8-7-9-19(21)35-5;1-13(20(31)15-11-24-18(36-5)12-23-15)37(32,33)28-22-26-25-21(14-9-10-29(2)27-14)30(22)19-16(34-3)7-6-8-17(19)35-4;1-12-9-22-17(23-10-12)13(2)14(3)36(32,33)29-21-27-26-18(15-7-8-30(4)28-15)31(21)16-19(34-5)24-11-25-20(16)35-6/h8-15,17,22H,1-7H3,(H,29,31);7-14,21H,15H2,1-6H3,(H,27,29);7-14,16,22H,1-6H3,(H,27,29);7-15H,1-6H3,(H,27,29);6-13,20,31H,1-5H3,(H,26,28);7-11,13-14H,1-6H3,(H,27,29)/t17-,22+;21-;16-,22-;14-,15-;13-,20-;13-,14-/m000000/s1
InChIKeyZMLHEXLOSITNMQ-IICUISMFSA-N
MW3248.67 g/mol
LogP13.78
Rot. Bonds61

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 162160763) has the molecular formula C140H171N47O32S7 and a molecular weight of 3248.67 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID162160763
Molecular FormulaC140H171N47O32S7
Molecular Weight3248.67 g/mol
Exact Mass3246.12
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](OC)c2ccc(C)cc2S(C)(=O)=O)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ccc(C)cn2)nnc1-c1ccn(C)n1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@@H](O)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccn(C)n1
InChIInChI=1S/C25H32N8O5S.C25H30N6O7S2.C24H29N7O5S.C23H28N8O5S.C22H26N8O6S.C21H26N10O4S/c1-15(2)38-22(23-26-13-16(3)14-27-23)17(4)39(34,35)31-25-29-28-24(18-11-12-32(5)30-18)33(25)21-19(36-6)9-8-10-20(21)37-7;1-16-10-11-17(22(14-16)39(6,32)33)21(38-5)15-40(34,35)29-25-27-26-24(18-12-13-30(2)28-18)31(25)23-19(36-3)8-7-9-20(23)37-4;1-15-10-11-17(25-14-15)22(36-6)16(2)37(32,33)29-24-27-26-23(18-12-13-30(3)28-18)31(24)21-19(34-4)8-7-9-20(21)35-5;1-14(17-12-25-20(36-6)13-24-17)15(2)37(32,33)29-23-27-26-22(16-10-11-30(3)28-16)31(23)21-18(34-4)8-7-9-19(21)35-5;1-13(20(31)15-11-24-18(36-5)12-23-15)37(32,33)28-22-26-25-21(14-9-10-29(2)27-14)30(22)19-16(34-3)7-6-8-17(19)35-4;1-12-9-22-17(23-10-12)13(2)14(3)36(32,33)29-21-27-26-18(15-7-8-30(4)28-15)31(21)16-19(34-5)24-11-25-20(16)35-6/h8-15,17,22H,1-7H3,(H,29,31);7-14,21H,15H2,1-6H3,(H,27,29);7-14,16,22H,1-6H3,(H,27,29);7-15H,1-6H3,(H,27,29);6-13,20,31H,1-5H3,(H,26,28);7-11,13-14H,1-6H3,(H,27,29)/t17-,22+;21-;16-,22-;14-,15-;13-,20-;13-,14-/m000000/s1
InChIKeyZMLHEXLOSITNMQ-IICUISMFSA-N
XLogP13.78
TPSA921.27 Ų
H-Bond Donors7
H-Bond Acceptors73
Rotatable Bonds61
Heavy Atoms226
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003248.67
LogP ≤ 513.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1073

Analyze (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 162160763) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@H](OC)c2ccc(C)cc2S(C)(=O)=O)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ccc(C)cn2)nnc1-c1ccn(C)n1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@@H](O)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccn(C)n1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is ZMLHEXLOSITNMQ-IICUISMFSA-N. The full InChI is InChI=1S/C25H32N8O5S.C25H30N6O7S2.C24H29N7O5S.C23H28N8O5S.C22H26N8O6S.C21H26N10O4S/c1-15(2)38-22(23-26-13-16(3)14-27-23)17(4)39(34,35)31-25-29-28-24(18-11-12-32(5)30-18)33(25)21-19(36-6)9-8-10-20(21)37-7;1-16-10-11-17(22(14-16)39(6,32)33)21(38-5)15-40(34,35)29-25-27-26-24(18-12-13-30(2)28-18)31(25)23-19(36-3)8-7-9-20(23)37-4;1-15-10-11-17(25-14-15)22(36-6)16(2)37(32,33)29-24-27-26-23(18-12-13-30(3)28-18)31(24)21-19(34-4)8-7-9-20(21)35-5;1-14(17-12-25-20(36-6)13-24-17)15(2)37(32,33)29-23-27-26-22(16-10-11-30(3)28-16)31(23)21-18(34-4)8-7-9-19(21)35-5;1-13(20(31)15-11-24-18(36-5)12-23-15)37(32,33)28-22-26-25-21(14-9-10-29(2)27-14)30(22)19-16(34-3)7-6-8-17(19)35-4;1-12-9-22-17(23-10-12)13(2)14(3)36(32,33)29-21-27-26-18(15-7-8-30(4)28-15)31(21)16-19(34-5)24-11-25-20(16)35-6/h8-15,17,22H,1-7H3,(H,29,31);7-14,21H,15H2,1-6H3,(H,27,29);7-14,16,22H,1-6H3,(H,27,29);7-15H,1-6H3,(H,27,29);6-13,20,31H,1-5H3,(H,26,28);7-11,13-14H,1-6H3,(H,27,29)/t17-,22+;21-;16-,22-;14-,15-;13-,20-;13-,14-/m000000/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 3248.67 g/mol, XLogP of 13.78, 61 rotatable bonds, 7 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 162160763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).