2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

C31H35ClF3N3O4S — CID 132756208

About 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132756208) has the molecular formula C31H35ClF3N3O4S and a molecular weight of 638.15 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
• PubChem CID: 132756208
• Molecular Formula: C31H35ClF3N3O4S
• Molecular Weight: 638.15 g/mol
• Exact Mass: 637.20
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H35ClF3N3O4S/c1-5-22(4)36-30(40)27(6-2)37(19-23-12-10-11-21(3)17-23)29(39)20-38(43(41,42)25-13-8-7-9-14-25)28-18-24(31(33,34)35)15-16-26(28)32/h7-18,22,27H,5-6,19-20H2,1-4H3,(H,36,40)
• InChIKey: WCWJGQHUCQZFRO-UHFFFAOYSA-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 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132756208) is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?

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

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide 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 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132756208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).