(2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C29H33ClFN3O4S — CID 100565709

About (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100565709) has the molecular formula C29H33ClFN3O4S and a molecular weight of 574.12 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
• PubChem CID: 100565709
• Molecular Formula: C29H33ClFN3O4S
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.19
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H33ClFN3O4S/c1-4-18-32-29(36)26(5-2)33(19-22-10-6-7-11-24(22)30)28(35)20-34(27-13-9-8-12-25(27)31)39(37,38)23-16-14-21(3)15-17-23/h6-17,26H,4-5,18-20H2,1-3H3,(H,32,36)/t26-/m0/s1
• InChIKey: MBWYHXUTYYJQIC-SANMLTNESA-N
• XLogP: 5.32
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100565709) is (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The InChIKey is MBWYHXUTYYJQIC-SANMLTNESA-N. The full InChI is InChI=1S/C29H33ClFN3O4S/c1-4-18-32-29(36)26(5-2)33(19-22-10-6-7-11-24(22)30)28(35)20-34(27-13-9-8-12-25(27)31)39(37,38)23-16-14-21(3)15-17-23/h6-17,26H,4-5,18-20H2,1-3H3,(H,32,36)/t26-/m0/s1.

What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

(2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 574.12 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100565709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).