(2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide

C30H32BrClF3N3O4S — CID 100574406

About (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide (PubChem CID 100574406) has the molecular formula C30H32BrClF3N3O4S and a molecular weight of 703.02 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
• PubChem CID: 100574406
• Molecular Formula: C30H32BrClF3N3O4S
• Molecular Weight: 703.02 g/mol
• Exact Mass: 701.09
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H32BrClF3N3O4S/c1-4-5-16-36-29(40)21(3)37(18-22-8-10-23(31)11-9-22)28(39)19-38(43(41,42)25-13-6-20(2)7-14-25)24-12-15-27(32)26(17-24)30(33,34)35/h6-15,17,21H,4-5,16,18-19H2,1-3H3,(H,36,40)/t21-/m0/s1
• InChIKey: QQQGVCIIXAGNBG-NRFANRHFSA-N
• XLogP: 6.96
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.02
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide (CID 100574406) is (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide?

The InChIKey is QQQGVCIIXAGNBG-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32BrClF3N3O4S/c1-4-5-16-36-29(40)21(3)37(18-22-8-10-23(31)11-9-22)28(39)19-38(43(41,42)25-13-6-20(2)7-14-25)24-12-15-27(32)26(17-24)30(33,34)35/h6-15,17,21H,4-5,16,18-19H2,1-3H3,(H,36,40)/t21-/m0/s1.

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

(2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide has a molecular weight of 703.02 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100574406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).