(2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C30H35ClFN3O5S — CID 100716526

About (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100716526) has the molecular formula C30H35ClFN3O5S and a molecular weight of 604.14 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100716526
• Molecular Formula: C30H35ClFN3O5S
• Molecular Weight: 604.14 g/mol
• Exact Mass: 603.20
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H35ClFN3O5S/c1-5-40-27-13-11-26(12-14-27)35(41(38,39)28-15-9-25(32)10-16-28)20-29(36)34(19-23-7-6-8-24(31)17-23)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37)/t22-/m0/s1
• InChIKey: ZBFCALZXSMCLAA-QFIPXVFZSA-N
• XLogP: 5.26
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.14
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100716526) is (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is ZBFCALZXSMCLAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35ClFN3O5S/c1-5-40-27-13-11-26(12-14-27)35(41(38,39)28-15-9-25(32)10-16-28)20-29(36)34(19-23-7-6-8-24(31)17-23)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37)/t22-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 604.14 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100716526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).