4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride

C20H17Cl2F3N2O2S — CID 134105796

IUPAC4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O2S.ClH/c21-16-7-9-19(10-8-16)29(27,28)26(13-11-17-5-1-2-12-25-17)18-6-3-4-15(14-18)20(22,23)24;/h1-10,12,14H,11,13H2;1H
InChIKeyIJLDHTKPNCGOMP-UHFFFAOYSA-N
MW477.34 g/mol
LogP5.61
Rot. Bonds6

About 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride

4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (PubChem CID 134105796) has the molecular formula C20H17Cl2F3N2O2S and a molecular weight of 477.34 g/mol. Its IUPAC name is 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
PubChem CID134105796
Molecular FormulaC20H17Cl2F3N2O2S
Molecular Weight477.34 g/mol
Exact Mass476.03
IUPAC Name4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O2S.ClH/c21-16-7-9-19(10-8-16)29(27,28)26(13-11-17-5-1-2-12-25-17)18-6-3-4-15(14-18)20(22,23)24;/h1-10,12,14H,11,13H2;1H
InChIKeyIJLDHTKPNCGOMP-UHFFFAOYSA-N
XLogP5.61
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzenesulfonamide chloride
CID 45108798
5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chloro-N-(2-pyridin-2-ylethyl)benzamide
CID 4840368
2-chloro-N-methyl-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 3588052
4-fluoro-N-methyl-N-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 52746563
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
2-chloro-N-(4-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34309505
2-[N-(4-chlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-difluorophenyl)methyl]acetamide
CID 91800779
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl chloride
CID 50893250
3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 2814680
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 43876564
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
N-[(4-chlorophenyl)-cyclopropylmethyl]-N-(pyridin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylacetamide
CID 71023600

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (CID 134105796) is 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is IJLDHTKPNCGOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2S.ClH/c21-16-7-9-19(10-8-16)29(27,28)26(13-11-17-5-1-2-12-25-17)18-6-3-4-15(14-18)20(22,23)24;/h1-10,12,14H,11,13H2;1H.
What are the key properties of 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 477.34 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-pyridin-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 134105796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).