3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride

C20H22ClF4N3O3S — CID 126479404

IUPAC3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCCN1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2F)CC1.Cl
InChIInChI=1S/C20H21F4N3O3S.ClH/c1-2-26-8-10-27(11-9-26)31(29,30)18-12-14(6-7-17(18)21)19(28)25-16-5-3-4-15(13-16)20(22,23)24;/h3-7,12-13H,2,8-11H2,1H3,(H,25,28);1H
InChIKeyAOVMGYWMINRDEL-UHFFFAOYSA-N
MW495.93 g/mol
LogP3.84
Rot. Bonds5

About 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride

3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 126479404) has the molecular formula C20H22ClF4N3O3S and a molecular weight of 495.93 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
PubChem CID126479404
Molecular FormulaC20H22ClF4N3O3S
Molecular Weight495.93 g/mol
Exact Mass495.10
IUPAC Name3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCCN1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2F)CC1.Cl
InChIInChI=1S/C20H21F4N3O3S.ClH/c1-2-26-8-10-27(11-9-26)31(29,30)18-12-14(6-7-17(18)21)19(28)25-16-5-3-4-15(13-16)20(22,23)24;/h3-7,12-13H,2,8-11H2,1H3,(H,25,28);1H
InChIKeyAOVMGYWMINRDEL-UHFFFAOYSA-N
XLogP3.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 6616793
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride
CID 126479373
4-methyl-3-piperidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4798285
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 43042263
3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-fluoro-N-(3-methylphenyl)benzamide
CID 5156681
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46424018
N-(2,6-diethylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2161635

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride (CID 126479404) is 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride is CCN1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2F)CC1.Cl.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The InChIKey is AOVMGYWMINRDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3S.ClH/c1-2-26-8-10-27(11-9-26)31(29,30)18-12-14(6-7-17(18)21)19(28)25-16-5-3-4-15(13-16)20(22,23)24;/h3-7,12-13H,2,8-11H2,1H3,(H,25,28);1H.
What are the key properties of 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride?
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 495.93 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 126479404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).