5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C32H31ClF2N2O6S — CID 145406504

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 145406504) has the molecular formula C32H31ClF2N2O6S and a molecular weight of 645.12 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 145406504
• Molecular Formula: C32H31ClF2N2O6S
• Molecular Weight: 645.12 g/mol
• Exact Mass: 644.16
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2cc(C)on2)S(=O)(=O)c2cc(Cl)c(OCC3CCCC=C3c3ccc(F)cc3)cc2F)c(OC)c1
• InChI: InChI=1S/C32H31ClF2N2O6S/c1-20-14-32(36-43-20)37(18-22-10-13-25(40-2)15-29(22)41-3)44(38,39)31-16-27(33)30(17-28(31)35)42-19-23-6-4-5-7-26(23)21-8-11-24(34)12-9-21/h7-17,23H,4-6,18-19H2,1-3H3
• InChIKey: DEIIRAJTTLCOFF-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 91.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.12
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 145406504) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is COc1ccc(CN(c2cc(C)on2)S(=O)(=O)c2cc(Cl)c(OCC3CCCC=C3c3ccc(F)cc3)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is DEIIRAJTTLCOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N2O6S/c1-20-14-32(36-43-20)37(18-22-10-13-25(40-2)15-29(22)41-3)44(38,39)31-16-27(33)30(17-28(31)35)42-19-23-6-4-5-7-26(23)21-8-11-24(34)12-9-21/h7-17,23H,4-6,18-19H2,1-3H3.

What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 645.12 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 145406504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).