(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C94H111N27O18S8 — CID 157056392

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1nc(C)cs1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1nc(C)cs1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccc(C)s1
InChIInChI=1S/C24H29N7O5S2.C24H28N6O5S2.2C23H27N7O4S2/c1-7-36-20(21-25-11-14(2)12-26-21)16(4)38(32,33)30-24-29-28-22(23-27-15(3)13-37-23)31(24)19-17(34-5)9-8-10-18(19)35-6;1-14-12-25-22(26-13-14)21(35-6)16(3)37(31,32)29-24-28-27-23(19-11-10-15(2)36-19)30(24)20-17(33-4)8-7-9-18(20)34-5;2*1-13-10-24-20(25-11-13)15(3)16(4)36(31,32)29-23-28-27-21(22-26-14(2)12-35-22)30(23)19-17(33-5)8-7-9-18(19)34-6/h8-13,16,20H,7H2,1-6H3,(H,29,30);7-13,16,21H,1-6H3,(H,28,29);2*7-12,15-16H,1-6H3,(H,28,29)/t16-,20-;16-,21-;2*15-,16-/m0000/s1
InChIKeyAAUQHJULRAFYEX-MGJXYGBYSA-N
MW2163.63 g/mol
LogP15.16
Rot. Bonds39

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 157056392) has the molecular formula C94H111N27O18S8 and a molecular weight of 2163.63 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID157056392
Molecular FormulaC94H111N27O18S8
Molecular Weight2163.63 g/mol
Exact Mass2161.64
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1nc(C)cs1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1nc(C)cs1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccc(C)s1
InChIInChI=1S/C24H29N7O5S2.C24H28N6O5S2.2C23H27N7O4S2/c1-7-36-20(21-25-11-14(2)12-26-21)16(4)38(32,33)30-24-29-28-22(23-27-15(3)13-37-23)31(24)19-17(34-5)9-8-10-18(19)35-6;1-14-12-25-22(26-13-14)21(35-6)16(3)37(31,32)29-24-28-27-23(19-11-10-15(2)36-19)30(24)20-17(33-4)8-7-9-18(20)34-5;2*1-13-10-24-20(25-11-13)15(3)16(4)36(31,32)29-23-28-27-21(22-26-14(2)12-35-22)30(23)19-17(33-5)8-7-9-18(19)34-6/h8-13,16,20H,7H2,1-6H3,(H,29,30);7-13,16,21H,1-6H3,(H,28,29);2*7-12,15-16H,1-6H3,(H,28,29)/t16-,20-;16-,21-;2*15-,16-/m0000/s1
InChIKeyAAUQHJULRAFYEX-MGJXYGBYSA-N
XLogP15.16
TPSA541.61 Ų
H-Bond Donors4
H-Bond Acceptors45
Rotatable Bonds39
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002163.63
LogP ≤ 515.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1045

Analyze (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide with MolForge

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Related Compounds

US11046680, Example 168.0
CID 134542082
US11046680, Example 314.0
CID 134541044
US11046680, Example 340.0
CID 134541170
US11046680, Example 341.0
CID 134541638
US11046680, Example 338.0
CID 134541788
US11046680, Example 2.0
CID 134541911
US11046680, Example 1.0
CID 134541998
US11046680, Example 342.0
CID 134542070
US11046680, Example 8.0
CID 134542229
US11046680, Example 331.0
CID 134542406
US11046680, Example 170.0
CID 134542630
US11046680, Example 9.0
CID 134542150

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 157056392) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is CCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1nc(C)cs1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1nc(C)cs1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccc(C)s1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is AAUQHJULRAFYEX-MGJXYGBYSA-N. The full InChI is InChI=1S/C24H29N7O5S2.C24H28N6O5S2.2C23H27N7O4S2/c1-7-36-20(21-25-11-14(2)12-26-21)16(4)38(32,33)30-24-29-28-22(23-27-15(3)13-37-23)31(24)19-17(34-5)9-8-10-18(19)35-6;1-14-12-25-22(26-13-14)21(35-6)16(3)37(31,32)29-24-28-27-23(19-11-10-15(2)36-19)30(24)20-17(33-4)8-7-9-18(20)34-5;2*1-13-10-24-20(25-11-13)15(3)16(4)36(31,32)29-23-28-27-21(22-26-14(2)12-35-22)30(23)19-17(33-5)8-7-9-18(19)34-6/h8-13,16,20H,7H2,1-6H3,(H,29,30);7-13,16,21H,1-6H3,(H,28,29);2*7-12,15-16H,1-6H3,(H,28,29)/t16-,20-;16-,21-;2*15-,16-/m0000/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 2163.63 g/mol, XLogP of 15.16, 39 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide);(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 157056392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).