2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide

C23H19ClF4N2O3S — CID 43902134

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H19ClF4N2O3S/c1-15(16-7-9-17(25)10-8-16)29-22(31)14-30(34(32,33)19-5-3-2-4-6-19)18-11-12-21(24)20(13-18)23(26,27)28/h2-13,15H,14H2,1H3,(H,29,31)
InChIKeyBKBYZHXQJVNNRK-UHFFFAOYSA-N
MW514.93 g/mol
LogP5.57
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 43902134) has the molecular formula C23H19ClF4N2O3S and a molecular weight of 514.93 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
PubChem CID43902134
Molecular FormulaC23H19ClF4N2O3S
Molecular Weight514.93 g/mol
Exact Mass514.07
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H19ClF4N2O3S/c1-15(16-7-9-17(25)10-8-16)29-22(31)14-30(34(32,33)19-5-3-2-4-6-19)18-11-12-21(24)20(13-18)23(26,27)28/h2-13,15H,14H2,1H3,(H,29,31)
InChIKeyBKBYZHXQJVNNRK-UHFFFAOYSA-N
XLogP5.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.93
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43902133
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902194
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28633450
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(2S)-pentan-2-yl]acetamide
CID 2206325
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902138
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893208
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304561
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 92677059
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(1-phenylethyl)acetamide
CID 2888862
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43893229
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide
CID 43893209
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126123033

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide (CID 43902134) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide is CC(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is BKBYZHXQJVNNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N2O3S/c1-15(16-7-9-17(25)10-8-16)29-22(31)14-30(34(32,33)19-5-3-2-4-6-19)18-11-12-21(24)20(13-18)23(26,27)28/h2-13,15H,14H2,1H3,(H,29,31).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 514.93 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 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-[1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 43902134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).