2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide

C23H20ClF3N2O3S — CID 1311493

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20ClF3N2O3S/c1-28(15-17-8-4-2-5-9-17)22(30)16-29(33(31,32)19-10-6-3-7-11-19)21-14-18(23(25,26)27)12-13-20(21)24/h2-14H,15-16H2,1H3
InChIKeyXGFJKTTXMBLKTL-UHFFFAOYSA-N
MW496.94 g/mol
LogP5.21
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide (PubChem CID 1311493) has the molecular formula C23H20ClF3N2O3S and a molecular weight of 496.94 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
PubChem CID1311493
Molecular FormulaC23H20ClF3N2O3S
Molecular Weight496.94 g/mol
Exact Mass496.08
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20ClF3N2O3S/c1-28(15-17-8-4-2-5-9-17)22(30)16-29(33(31,32)19-10-6-3-7-11-19)21-14-18(23(25,26)27)12-13-20(21)24/h2-14H,15-16H2,1H3
InChIKeyXGFJKTTXMBLKTL-UHFFFAOYSA-N
XLogP5.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.94
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100517344
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100678307
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696669
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685293
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100693292
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502293
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558310
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100610458
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132756915
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132697868
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132696145
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697515

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide (CID 1311493) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide?
The InChIKey is XGFJKTTXMBLKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3S/c1-28(15-17-8-4-2-5-9-17)22(30)16-29(33(31,32)19-10-6-3-7-11-19)21-14-18(23(25,26)27)12-13-20(21)24/h2-14H,15-16H2,1H3.
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide has a molecular weight of 496.94 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide is sourced from PubChem (CID 1311493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).