3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

C23H26ClN7O4S2 — CID 134524362

About 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134524362) has the molecular formula C23H26ClN7O4S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 134524362
• Molecular Formula: C23H26ClN7O4S2
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.12
• IUPAC Name: 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(Cc2nc(C)cs2)nnc1NS(=O)(=O)C(C)C(C)c1ncc(Cl)cn1
• InChI: InChI=1S/C23H26ClN7O4S2/c1-13-12-36-20(27-13)9-19-28-29-23(31(19)21-17(34-4)7-6-8-18(21)35-5)30-37(32,33)15(3)14(2)22-25-10-16(24)11-26-22/h6-8,10-12,14-15H,9H2,1-5H3,(H,29,30)
• InChIKey: VGFPWSOYTCXVDL-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134524362) is 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

What is the SMILES notation for 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The canonical SMILES for 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(OC)c1-n1c(Cc2nc(C)cs2)nnc1NS(=O)(=O)C(C)C(C)c1ncc(Cl)cn1.

What is the InChIKey of 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The InChIKey is VGFPWSOYTCXVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O4S2/c1-13-12-36-20(27-13)9-19-28-29-23(31(19)21-17(34-4)7-6-8-18(21)35-5)30-37(32,33)15(3)14(2)22-25-10-16(24)11-26-22/h6-8,10-12,14-15H,9H2,1-5H3,(H,29,30).

What are the key properties of 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 564.09 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134524362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).