2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide

C30H31Cl3F3N3O4S — CID 132759297

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132759297) has the molecular formula C30H31Cl3F3N3O4S and a molecular weight of 693.02 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
• PubChem CID: 132759297
• Molecular Formula: C30H31Cl3F3N3O4S
• Molecular Weight: 693.02 g/mol
• Exact Mass: 691.11
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H31Cl3F3N3O4S/c1-3-5-15-37-29(41)27(4-2)38(18-20-11-12-21(31)16-26(20)33)28(40)19-39(44(42,43)23-9-7-6-8-10-23)22-13-14-25(32)24(17-22)30(34,35)36/h6-14,16-17,27H,3-5,15,18-19H2,1-2H3,(H,37,41)
• InChIKey: NPAZOUFZTGEHST-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.02
LogP ≤ 5	7.58
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)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide (CID 132759297) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide?

The InChIKey is NPAZOUFZTGEHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3F3N3O4S/c1-3-5-15-37-29(41)27(4-2)38(18-20-11-12-21(31)16-26(20)33)28(40)19-39(44(42,43)23-9-7-6-8-10-23)22-13-14-25(32)24(17-22)30(34,35)36/h6-14,16-17,27H,3-5,15,18-19H2,1-2H3,(H,37,41).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide?

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 693.02 g/mol, XLogP of 7.58, 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)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132759297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).