2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide

C27H32N2O8S — CID 94862246

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 94862246) has the molecular formula C27H32N2O8S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 94862246
• Molecular Formula: C27H32N2O8S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H32N2O8S/c1-18(19-7-9-20(33-2)10-8-19)28-27(30)17-29(23-15-21(34-3)11-13-24(23)35-4)38(31,32)22-12-14-25(36-5)26(16-22)37-6/h7-16,18H,17H2,1-6H3,(H,28,30)/t18-/m1/s1
• InChIKey: BJPFMFABDYKHIC-GOSISDBHSA-N
• XLogP: 3.80
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide (CID 94862246) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?

The InChIKey is BJPFMFABDYKHIC-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32N2O8S/c1-18(19-7-9-20(33-2)10-8-19)28-27(30)17-29(23-15-21(34-3)11-13-24(23)35-4)38(31,32)22-12-14-25(36-5)26(16-22)37-6/h7-16,18H,17H2,1-6H3,(H,28,30)/t18-/m1/s1.

What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 544.63 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 94862246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).