(2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

C31H35ClF3N3O4S — CID 100644534

About (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100644534) has the molecular formula C31H35ClF3N3O4S and a molecular weight of 638.15 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
• PubChem CID: 100644534
• Molecular Formula: C31H35ClF3N3O4S
• Molecular Weight: 638.15 g/mol
• Exact Mass: 637.20
• IUPAC Name: (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H35ClF3N3O4S/c1-5-22(4)36-30(40)28(6-2)37(19-23-10-8-7-9-11-23)29(39)20-38(43(41,42)25-15-12-21(3)13-16-25)24-14-17-27(32)26(18-24)31(33,34)35/h7-18,22,28H,5-6,19-20H2,1-4H3,(H,36,40)/t22-,28-/m1/s1
• InChIKey: PPVVAHMGKNDOLP-SKCUWOTOSA-N
• XLogP: 6.58
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.15
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100644534) is (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The InChIKey is PPVVAHMGKNDOLP-SKCUWOTOSA-N. The full InChI is InChI=1S/C31H35ClF3N3O4S/c1-5-22(4)36-30(40)28(6-2)37(19-23-10-8-7-9-11-23)29(39)20-38(43(41,42)25-15-12-21(3)13-16-25)24-14-17-27(32)26(18-24)31(33,34)35/h7-18,22,28H,5-6,19-20H2,1-4H3,(H,36,40)/t22-,28-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

(2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 638.15 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100644534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).