(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C35H34Cl2FN3O4S — CID 100534350

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100534350) has the molecular formula C35H34Cl2FN3O4S and a molecular weight of 682.65 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100534350
• Molecular Formula: C35H34Cl2FN3O4S
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.16
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H34Cl2FN3O4S/c36-31-20-15-26(21-32(31)37)23-40(33(22-25-9-3-1-4-10-25)35(43)39-28-11-7-8-12-28)34(42)24-41(29-18-16-27(38)17-19-29)46(44,45)30-13-5-2-6-14-30/h1-6,9-10,13-21,28,33H,7-8,11-12,22-24H2,(H,39,43)/t33-/m0/s1
• InChIKey: DXYKFBQVEMIPSC-XIFFEERXSA-N
• XLogP: 7.03
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100534350) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is DXYKFBQVEMIPSC-XIFFEERXSA-N. The full InChI is InChI=1S/C35H34Cl2FN3O4S/c36-31-20-15-26(21-32(31)37)23-40(33(22-25-9-3-1-4-10-25)35(43)39-28-11-7-8-12-28)34(42)24-41(29-18-16-27(38)17-19-29)46(44,45)30-13-5-2-6-14-30/h1-6,9-10,13-21,28,33H,7-8,11-12,22-24H2,(H,39,43)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 682.65 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100534350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).