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

C31H37Cl2N3O7S — CID 100554087

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

(2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide (PubChem CID 100554087) has the molecular formula C31H37Cl2N3O7S and a molecular weight of 666.62 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
• PubChem CID: 100554087
• Molecular Formula: C31H37Cl2N3O7S
• Molecular Weight: 666.62 g/mol
• Exact Mass: 665.17
• IUPAC Name: (2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H37Cl2N3O7S/c1-6-7-15-34-31(38)21(2)35(19-22-9-8-10-23(32)16-22)30(37)20-36(26-17-24(33)11-13-27(26)41-3)44(39,40)25-12-14-28(42-4)29(18-25)43-5/h8-14,16-18,21H,6-7,15,19-20H2,1-5H3,(H,34,38)/t21-/m0/s1
• InChIKey: HTRJDWOQZYVNDJ-NRFANRHFSA-N
• XLogP: 5.55
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide (CID 100554087) is (2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is HTRJDWOQZYVNDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H37Cl2N3O7S/c1-6-7-15-34-31(38)21(2)35(19-22-9-8-10-23(32)16-22)30(37)20-36(26-17-24(33)11-13-27(26)41-3)44(39,40)25-12-14-28(42-4)29(18-25)43-5/h8-14,16-18,21H,6-7,15,19-20H2,1-5H3,(H,34,38)/t21-/m0/s1.

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

(2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide has a molecular weight of 666.62 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100554087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).