N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

C31H33Cl3F3N3O4S — CID 132759500

About N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132759500) has the molecular formula C31H33Cl3F3N3O4S and a molecular weight of 707.04 g/mol. Its IUPAC name is N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
• PubChem CID: 132759500
• Molecular Formula: C31H33Cl3F3N3O4S
• Molecular Weight: 707.04 g/mol
• Exact Mass: 705.12
• IUPAC Name: N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H33Cl3F3N3O4S/c1-4-6-16-38-30(42)28(5-2)39(18-23-25(32)8-7-9-26(23)33)29(41)19-40(45(43,44)22-13-10-20(3)11-14-22)21-12-15-27(34)24(17-21)31(35,36)37/h7-15,17,28H,4-6,16,18-19H2,1-3H3,(H,38,42)
• InChIKey: KFAWVOHBSZKPAC-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.04
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?

The IUPAC name of N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (CID 132759500) is N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?

The InChIKey is KFAWVOHBSZKPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3F3N3O4S/c1-4-6-16-38-30(42)28(5-2)39(18-23-25(32)8-7-9-26(23)33)29(41)19-40(45(43,44)22-13-10-20(3)11-14-22)21-12-15-27(34)24(17-21)31(35,36)37/h7-15,17,28H,4-6,16,18-19H2,1-3H3,(H,38,42).

What are the key properties of N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?

N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 707.04 g/mol, XLogP of 7.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132759500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).