2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide

C30H32Cl2F3N3O4S — CID 132758006

About 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132758006) has the molecular formula C30H32Cl2F3N3O4S and a molecular weight of 658.57 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
• PubChem CID: 132758006
• Molecular Formula: C30H32Cl2F3N3O4S
• Molecular Weight: 658.57 g/mol
• Exact Mass: 657.14
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H32Cl2F3N3O4S/c1-3-5-17-36-29(40)27(4-2)37(19-24-25(31)15-10-16-26(24)32)28(39)20-38(43(41,42)23-13-7-6-8-14-23)22-12-9-11-21(18-22)30(33,34)35/h6-16,18,27H,3-5,17,19-20H2,1-2H3,(H,36,40)
• InChIKey: BTRUUHKPFQPLLX-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	6.93
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 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide (CID 132758006) is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?

The InChIKey is BTRUUHKPFQPLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F3N3O4S/c1-3-5-17-36-29(40)27(4-2)37(19-24-25(31)15-10-16-26(24)32)28(39)20-38(43(41,42)23-13-7-6-8-14-23)22-12-9-11-21(18-22)30(33,34)35/h6-16,18,27H,3-5,17,19-20H2,1-2H3,(H,36,40).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 658.57 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132758006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).