5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C30H32ClFN4O4S2 — CID 134585662

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134585662) has the molecular formula C30H32ClFN4O4S2 and a molecular weight of 631.20 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134585662
• Molecular Formula: C30H32ClFN4O4S2
• Molecular Weight: 631.20 g/mol
• Exact Mass: 630.15
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NC(CN3CCCC3)c3ccccc3)cc2F)c(OC)c1
• InChI: InChI=1S/C30H32ClFN4O4S2/c1-39-23-11-10-22(28(16-23)40-2)19-36(30-33-12-15-41-30)42(37,38)29-17-24(31)26(18-25(29)32)34-27(20-35-13-6-7-14-35)21-8-4-3-5-9-21/h3-5,8-12,15-18,27,34H,6-7,13-14,19-20H2,1-2H3
• InChIKey: CROSJBURMBXHGG-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.20
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134585662) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NC(CN3CCCC3)c3ccccc3)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is CROSJBURMBXHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O4S2/c1-39-23-11-10-22(28(16-23)40-2)19-36(30-33-12-15-41-30)42(37,38)29-17-24(31)26(18-25(29)32)34-27(20-35-13-6-7-14-35)21-8-4-3-5-9-21/h3-5,8-12,15-18,27,34H,6-7,13-14,19-20H2,1-2H3.

What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 631.20 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134585662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).