(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide

C23H27ClN8O4S — CID 126553452

About (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 126553452) has the molecular formula C23H27ClN8O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 126553452
• Molecular Formula: C23H27ClN8O4S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.16
• IUPAC Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COC1=C(n2c(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)nnc2-c2cccnc2)C(C)(OC)NC=C1
• InChI: InChI=1S/C23H27ClN8O4S/c1-14(20-26-12-17(24)13-27-20)15(2)37(33,34)31-22-30-29-21(16-7-6-9-25-11-16)32(22)19-18(35-4)8-10-28-23(19,3)36-5/h6-15,28H,1-5H3,(H,30,31)/t14-,15-,23?/m0/s1
• InChIKey: QRDMVGYGGPVRNJ-IIWAHYEWSA-N
• XLogP: 3.01
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 126553452) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide is COC1=C(n2c(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)nnc2-c2cccnc2)C(C)(OC)NC=C1.

What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The InChIKey is QRDMVGYGGPVRNJ-IIWAHYEWSA-N. The full InChI is InChI=1S/C23H27ClN8O4S/c1-14(20-26-12-17(24)13-27-20)15(2)37(33,34)31-22-30-29-21(16-7-6-9-25-11-16)32(22)19-18(35-4)8-10-28-23(19,3)36-5/h6-15,28H,1-5H3,(H,30,31)/t14-,15-,23?/m0/s1.

What are the key properties of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 547.04 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,4-dimethoxy-2-methyl-1H-pyridin-3-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 126553452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).