(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide)

C138H168N48O29S6 — CID 158622169

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide) (PubChem CID 158622169) has the molecular formula C138H168N48O29S6 and a molecular weight of 3155.57 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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide)
• PubChem CID: 158622169
• Molecular Formula: C138H168N48O29S6
• Molecular Weight: 3155.57 g/mol
• Exact Mass: 3153.15
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide)
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cnc([C@@H](OC)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C23H28N8O6S.3C23H28N8O5S.2C23H28N8O4S/c1-14(21(37-6)16-12-25-19(36-5)13-24-16)38(32,33)29-23-27-26-22(15-10-11-30(2)28-15)31(23)20-17(34-3)8-7-9-18(20)35-4;3*1-14-12-24-21(25-13-14)20(36-6)15(2)37(32,33)29-23-27-26-22(16-10-11-30(3)28-16)31(23)19-17(34-4)8-7-9-18(19)35-5;2*1-14-12-24-21(25-13-14)15(2)16(3)36(32,33)29-23-27-26-22(17-10-11-30(4)28-17)31(23)20-18(34-5)8-7-9-19(20)35-6/h7-14,21H,1-6H3,(H,27,29);3*7-13,15,20H,1-6H3,(H,27,29);2*7-13,15-16H,1-6H3,(H,27,29)/t14-,21-;3*15-,20-;2*15-,16-/m000000/s1
• InChIKey: HYDGUFNNWLULSB-OGGDHDINSA-N
• XLogP: 14.34
• TPSA: 879.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 71
• Rotatable Bonds: 59
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3155.57
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	71

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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide) (CID 158622169) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-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@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccn(C)n1.COc1cnc([C@@H](OC)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.

What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide)?

The InChIKey is HYDGUFNNWLULSB-OGGDHDINSA-N. The full InChI is InChI=1S/C23H28N8O6S.3C23H28N8O5S.2C23H28N8O4S/c1-14(21(37-6)16-12-25-19(36-5)13-24-16)38(32,33)29-23-27-26-22(15-10-11-30(2)28-15)31(23)20-17(34-3)8-7-9-18(20)35-4;3*1-14-12-24-21(25-13-14)20(36-6)15(2)37(32,33)29-23-27-26-22(16-10-11-30(3)28-16)31(23)19-17(34-4)8-7-9-18(19)35-5;2*1-14-12-24-21(25-13-14)15(2)16(3)36(32,33)29-23-27-26-22(17-10-11-30(4)28-17)31(23)20-18(34-5)8-7-9-19(20)35-6/h7-14,21H,1-6H3,(H,27,29);3*7-13,15,20H,1-6H3,(H,27,29);2*7-13,15-16H,1-6H3,(H,27,29)/t14-,21-;3*15-,20-;2*15-,16-/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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide) has a molecular weight of 3155.57 g/mol, XLogP of 14.34, 59 rotatable bonds, 6 hydrogen bond donors, and 71 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-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;tris((1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide);bis((2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide) is sourced from PubChem (CID 158622169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).