(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide

C30H35BrClN3O5S — CID 100567231

About (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100567231) has the molecular formula C30H35BrClN3O5S and a molecular weight of 665.05 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
• PubChem CID: 100567231
• Molecular Formula: C30H35BrClN3O5S
• Molecular Weight: 665.05 g/mol
• Exact Mass: 663.12
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H35BrClN3O5S/c1-5-6-16-33-30(37)22(3)34(19-23-8-7-9-24(31)17-23)29(36)20-35(27-18-25(32)12-15-28(27)40-4)41(38,39)26-13-10-21(2)11-14-26/h7-15,17-18,22H,5-6,16,19-20H2,1-4H3,(H,33,37)/t22-/m0/s1
• InChIKey: WPXJCQBJTQWRIF-QFIPXVFZSA-N
• XLogP: 5.95
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.05
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 100567231) is (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

The InChIKey is WPXJCQBJTQWRIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35BrClN3O5S/c1-5-6-16-33-30(37)22(3)34(19-23-8-7-9-24(31)17-23)29(36)20-35(27-18-25(32)12-15-28(27)40-4)41(38,39)26-13-10-21(2)11-14-26/h7-15,17-18,22H,5-6,16,19-20H2,1-4H3,(H,33,37)/t22-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 665.05 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100567231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).