(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H35ClFN3O5S — CID 100548803

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100548803) has the molecular formula C34H35ClFN3O5S and a molecular weight of 652.19 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100548803
• Molecular Formula: C34H35ClFN3O5S
• Molecular Weight: 652.19 g/mol
• Exact Mass: 651.20
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C34H35ClFN3O5S/c1-24(2)37-34(41)32(20-25-11-6-4-7-12-25)38(22-26-13-10-14-28(19-26)44-3)33(40)23-39(27-17-18-31(36)30(35)21-27)45(42,43)29-15-8-5-9-16-29/h4-19,21,24,32H,20,22-23H2,1-3H3,(H,37,41)/t32-/m0/s1
• InChIKey: TYWWECVXGYKXHY-YTTGMZPUSA-N
• XLogP: 5.85
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.19
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100548803) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is TYWWECVXGYKXHY-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H35ClFN3O5S/c1-24(2)37-34(41)32(20-25-11-6-4-7-12-25)38(22-26-13-10-14-28(19-26)44-3)33(40)23-39(27-17-18-31(36)30(35)21-27)45(42,43)29-15-8-5-9-16-29/h4-19,21,24,32H,20,22-23H2,1-3H3,(H,37,41)/t32-/m0/s1.

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 652.19 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).