(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H35Cl2N3O7S — CID 100672553

About (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100672553) has the molecular formula C30H35Cl2N3O7S and a molecular weight of 652.60 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100672553
• Molecular Formula: C30H35Cl2N3O7S
• Molecular Weight: 652.60 g/mol
• Exact Mass: 651.16
• IUPAC Name: (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c2cc(Cl)ccc2OC)cc1OC
• InChI: InChI=1S/C30H35Cl2N3O7S/c1-19(2)33-30(37)20(3)34(17-21-9-7-8-10-24(21)32)29(36)18-35(25-15-22(31)11-13-26(25)40-4)43(38,39)23-12-14-27(41-5)28(16-23)42-6/h7-16,19-20H,17-18H2,1-6H3,(H,33,37)/t20-/m0/s1
• InChIKey: FHUGCWKQCVWFQX-FQEVSTJZSA-N
• XLogP: 5.16
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100672553) is (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c2cc(Cl)ccc2OC)cc1OC.

What is the InChIKey of (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is FHUGCWKQCVWFQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35Cl2N3O7S/c1-19(2)33-30(37)20(3)34(17-21-9-7-8-10-24(21)32)29(36)18-35(25-15-22(31)11-13-26(25)40-4)43(38,39)23-12-14-27(41-5)28(16-23)42-6/h7-16,19-20H,17-18H2,1-6H3,(H,33,37)/t20-/m0/s1.

What are the key properties of (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 652.60 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100672553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).