(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C23H29ClN8O4S — CID 134542192

About (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134542192) has the molecular formula C23H29ClN8O4S and a molecular weight of 549.06 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 134542192
• Molecular Formula: C23H29ClN8O4S
• Molecular Weight: 549.06 g/mol
• Exact Mass: 548.17
• IUPAC Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COCC(COC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1nn(C)c2ccccc12
• InChI: InChI=1S/C23H29ClN8O4S/c1-14(21-25-10-16(24)11-26-21)15(2)37(33,34)30-23-28-27-22(32(23)17(12-35-4)13-36-5)20-18-8-6-7-9-19(18)31(3)29-20/h6-11,14-15,17H,12-13H2,1-5H3,(H,28,30)/t14-,15-/m0/s1
• InChIKey: IVMYWECUWKQKRO-GJZGRUSLSA-N
• XLogP: 3.04
• TPSA: 138.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.06
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134542192) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-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-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COCC(COC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1nn(C)c2ccccc12.

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

The InChIKey is IVMYWECUWKQKRO-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H29ClN8O4S/c1-14(21-25-10-16(24)11-26-21)15(2)37(33,34)30-23-28-27-22(32(23)17(12-35-4)13-36-5)20-18-8-6-7-9-19(18)31(3)29-20/h6-11,14-15,17H,12-13H2,1-5H3,(H,28,30)/t14-,15-/m0/s1.

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 549.06 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 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-(1,3-dimethoxypropan-2-yl)-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134542192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).