(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H35ClFN3O4S — CID 125067926

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125067926) has the molecular formula C34H35ClFN3O4S and a molecular weight of 636.19 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125067926
• Molecular Formula: C34H35ClFN3O4S
• Molecular Weight: 636.19 g/mol
• Exact Mass: 635.20
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1Cl
• InChI: InChI=1S/C34H35ClFN3O4S/c1-24(2)37-34(41)32(20-26-12-6-4-7-13-26)38(22-27-14-10-11-17-31(27)36)33(40)23-39(28-19-18-25(3)30(35)21-28)44(42,43)29-15-8-5-9-16-29/h4-19,21,24,32H,20,22-23H2,1-3H3,(H,37,41)/t32-/m1/s1
• InChIKey: KMJYWIHJNMHOMK-JGCGQSQUSA-N
• XLogP: 6.15
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.19
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125067926) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1Cl.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is KMJYWIHJNMHOMK-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H35ClFN3O4S/c1-24(2)37-34(41)32(20-26-12-6-4-7-13-26)38(22-27-14-10-11-17-31(27)36)33(40)23-39(28-19-18-25(3)30(35)21-28)44(42,43)29-15-8-5-9-16-29/h4-19,21,24,32H,20,22-23H2,1-3H3,(H,37,41)/t32-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 636.19 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125067926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).