2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C35H35BrClN3O4S — CID 133249212

About 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249212) has the molecular formula C35H35BrClN3O4S and a molecular weight of 709.11 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133249212
• Molecular Formula: C35H35BrClN3O4S
• Molecular Weight: 709.11 g/mol
• Exact Mass: 707.12
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H35BrClN3O4S/c36-28-14-9-13-27(21-28)24-39(33(22-26-11-3-1-4-12-26)35(42)38-30-16-7-8-17-30)34(41)25-40(31-18-10-15-29(37)23-31)45(43,44)32-19-5-2-6-20-32/h1-6,9-15,18-21,23,30,33H,7-8,16-17,22,24-25H2,(H,38,42)
• InChIKey: KPBQSYZAWDSLGZ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.11
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249212) is 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is KPBQSYZAWDSLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BrClN3O4S/c36-28-14-9-13-27(21-28)24-39(33(22-26-11-3-1-4-12-26)35(42)38-30-16-7-8-17-30)34(41)25-40(31-18-10-15-29(37)23-31)45(43,44)32-19-5-2-6-20-32/h1-6,9-15,18-21,23,30,33H,7-8,16-17,22,24-25H2,(H,38,42).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 709.11 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).