2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide

C26H25ClF3N3O4S — CID 126273038

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25ClF3N3O4S/c1-2-3-15-31-25(35)20-11-7-8-12-23(20)32-24(34)17-33(38(36,37)19-9-5-4-6-10-19)18-13-14-22(27)21(16-18)26(28,29)30/h4-14,16H,2-3,15,17H2,1H3,(H,31,35)(H,32,34)
InChIKeyRWHBFIAXXMJBEB-UHFFFAOYSA-N
MW568.02 g/mol
LogP5.72
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide (PubChem CID 126273038) has the molecular formula C26H25ClF3N3O4S and a molecular weight of 568.02 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide
PubChem CID126273038
Molecular FormulaC26H25ClF3N3O4S
Molecular Weight568.02 g/mol
Exact Mass567.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25ClF3N3O4S/c1-2-3-15-31-25(35)20-11-7-8-12-23(20)32-24(34)17-33(38(36,37)19-9-5-4-6-10-19)18-13-14-22(27)21(16-18)26(28,29)30/h4-14,16H,2-3,15,17H2,1H3,(H,31,35)(H,32,34)
InChIKeyRWHBFIAXXMJBEB-UHFFFAOYSA-N
XLogP5.72
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.02
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbenzamide
CID 126271962
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbenzamide
CID 126323475
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-benzylbenzamide
CID 126035791
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-butylbenzamide
CID 21371714
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2301813
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,3-dimethylphenyl)acetamide
CID 126031181
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-phenylphenyl)acetamide
CID 126134173
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126123033
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-N-propylbenzamide
CID 21372646
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 126276494
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-chloro-2-methylphenyl)acetamide
CID 51343792
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,4-dimethylphenyl)acetamide
CID 4319266

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide (CID 126273038) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide is CCCCNC(=O)c1ccccc1NC(=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]amino]-N-butylbenzamide?
The InChIKey is RWHBFIAXXMJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O4S/c1-2-3-15-31-25(35)20-11-7-8-12-23(20)32-24(34)17-33(38(36,37)19-9-5-4-6-10-19)18-13-14-22(27)21(16-18)26(28,29)30/h4-14,16H,2-3,15,17H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide?
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide has a molecular weight of 568.02 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 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]amino]-N-butylbenzamide is sourced from PubChem (CID 126273038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).