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

C30H32BrClF3N3O4S — CID 133146205

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

2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146205) has the molecular formula C30H32BrClF3N3O4S and a molecular weight of 703.02 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide
• PubChem CID: 133146205
• Molecular Formula: C30H32BrClF3N3O4S
• Molecular Weight: 703.02 g/mol
• Exact Mass: 701.09
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C30H32BrClF3N3O4S/c1-19-6-13-24(14-7-19)43(41,42)38(23-12-15-26(32)25(16-23)30(33,34)35)18-27(39)37(17-21-8-10-22(31)11-9-21)20(2)28(40)36-29(3,4)5/h6-16,20H,17-18H2,1-5H3,(H,36,40)
• InChIKey: GEASZPCLQPHKKJ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• 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

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide (CID 133146205) is 2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1.

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

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

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

2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 703.02 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).