2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide

C29H24ClF3N2O3S — CID 3130598

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide
SMILESO=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H24ClF3N2O3S/c30-27-17-16-24(18-26(27)29(31,32)33)35(39(37,38)25-14-8-3-9-15-25)21-28(36)34(19-22-10-4-1-5-11-22)20-23-12-6-2-7-13-23/h1-18H,19-21H2
InChIKeyYMZAUZIJAKPHQA-UHFFFAOYSA-N
MW573.04 g/mol
LogP6.78
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide (PubChem CID 3130598) has the molecular formula C29H24ClF3N2O3S and a molecular weight of 573.04 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide
PubChem CID3130598
Molecular FormulaC29H24ClF3N2O3S
Molecular Weight573.04 g/mol
Exact Mass572.11
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide
SMILESO=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H24ClF3N2O3S/c30-27-17-16-24(18-26(27)29(31,32)33)35(39(37,38)25-14-8-3-9-15-25)21-28(36)34(19-22-10-4-1-5-11-22)20-23-12-6-2-7-13-23/h1-18H,19-21H2
InChIKeyYMZAUZIJAKPHQA-UHFFFAOYSA-N
XLogP6.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.04
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100640385
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-propylbutanamide
CID 132696183
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537683
N-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1120526
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685130
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685141
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110012
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132644604
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722031
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132693057
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132643365
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100632595

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide (CID 3130598) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide is O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide?
The InChIKey is YMZAUZIJAKPHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N2O3S/c30-27-17-16-24(18-26(27)29(31,32)33)35(39(37,38)25-14-8-3-9-15-25)21-28(36)34(19-22-10-4-1-5-11-22)20-23-12-6-2-7-13-23/h1-18H,19-21H2.
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide has a molecular weight of 573.04 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide is sourced from PubChem (CID 3130598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).