2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide

C28H27Cl2FN6O4S — CID 67521721

About 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide

2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide (PubChem CID 67521721) has the molecular formula C28H27Cl2FN6O4S and a molecular weight of 633.53 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide
• PubChem CID: 67521721
• Molecular Formula: C28H27Cl2FN6O4S
• Molecular Weight: 633.53 g/mol
• Exact Mass: 632.12
• IUPAC Name: 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cc(S(N)(=O)=O)c(F)cc2Cl)C2CCCC2)cc1Cl
• InChI: InChI=1S/C28H27Cl2FN6O4S/c1-41-24-7-6-18(14-22(24)30)27-34-26(17-8-10-33-11-9-17)35-37(27)13-12-36(19-4-2-3-5-19)28(38)20-15-25(42(32,39)40)23(31)16-21(20)29/h6-11,14-16,19H,2-5,12-13H2,1H3,(H2,32,39,40)
• InChIKey: MRMFIJZWYLVFSF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 133.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide?

The IUPAC name of 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide (CID 67521721) is 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide.

What is the SMILES notation for 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide?

The canonical SMILES for 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cc(S(N)(=O)=O)c(F)cc2Cl)C2CCCC2)cc1Cl.

What is the InChIKey of 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide?

The InChIKey is MRMFIJZWYLVFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN6O4S/c1-41-24-7-6-18(14-22(24)30)27-34-26(17-8-10-33-11-9-17)35-37(27)13-12-36(19-4-2-3-5-19)28(38)20-15-25(42(32,39)40)23(31)16-21(20)29/h6-11,14-16,19H,2-5,12-13H2,1H3,(H2,32,39,40).

What are the key properties of 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide?

2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide has a molecular weight of 633.53 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-fluoro-5-sulfamoylbenzamide is sourced from PubChem (CID 67521721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).