N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide

C31H31ClN2O7S — CID 43896718

About N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide

N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide (PubChem CID 43896718) has the molecular formula C31H31ClN2O7S and a molecular weight of 611.12 g/mol. Its IUPAC name is N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
• PubChem CID: 43896718
• Molecular Formula: C31H31ClN2O7S
• Molecular Weight: 611.12 g/mol
• Exact Mass: 610.15
• IUPAC Name: N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C31H31ClN2O7S/c1-20-14-21(2)16-23(15-20)34(42(36,37)24-11-13-28(39-4)30(18-24)40-5)19-31(35)33-25-17-22(32)10-12-26(25)41-29-9-7-6-8-27(29)38-3/h6-18H,19H2,1-5H3,(H,33,35)
• InChIKey: PBRNIEWFEXQTBM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.12
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?

The IUPAC name of N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide (CID 43896718) is N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide.

What is the SMILES notation for N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?

The canonical SMILES for N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?

The InChIKey is PBRNIEWFEXQTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O7S/c1-20-14-21(2)16-23(15-20)34(42(36,37)24-11-13-28(39-4)30(18-24)40-5)19-31(35)33-25-17-22(32)10-12-26(25)41-29-9-7-6-8-27(29)38-3/h6-18H,19H2,1-5H3,(H,33,35).

What are the key properties of N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?

N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide has a molecular weight of 611.12 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide is sourced from PubChem (CID 43896718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).