2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide

C25H23ClF3N3O4S — CID 1296078

IUPAC2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H23ClF3N3O4S/c1-37(35,36)32(22-15-18(25(27,28)29)11-12-20(22)26)16-23(33)31-21-10-6-5-9-19(21)24(34)30-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,30,34)(H,31,33)
InChIKeyDCWLBHUKBYESMO-UHFFFAOYSA-N
MW553.99 g/mol
LogP4.74
Rot. Bonds9

About 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 1296078) has the molecular formula C25H23ClF3N3O4S and a molecular weight of 553.99 g/mol. Its IUPAC name is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID1296078
Molecular FormulaC25H23ClF3N3O4S
Molecular Weight553.99 g/mol
Exact Mass553.10
IUPAC Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H23ClF3N3O4S/c1-37(35,36)32(22-15-18(25(27,28)29)11-12-20(22)26)16-23(33)31-21-10-6-5-9-19(21)24(34)30-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,30,34)(H,31,33)
InChIKeyDCWLBHUKBYESMO-UHFFFAOYSA-N
XLogP4.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.99
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1316081
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 5186613
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(3,5-dimethylphenyl)acetamide
CID 22193721
2-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 2942824
N-(3-bromophenyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 1320398
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132689902
N-benzyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 1302162
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43905915
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 3652560
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 126132614
N-(2-methylpropyl)-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 1316764
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30225307

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide (CID 1296078) is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide is CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is DCWLBHUKBYESMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4S/c1-37(35,36)32(22-15-18(25(27,28)29)11-12-20(22)26)16-23(33)31-21-10-6-5-9-19(21)24(34)30-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 553.99 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 1296078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).