3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride

C25H27ClFN3O4S — CID 126479373

IUPAC3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride
SMILESCCN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2F)CC1.Cl
InChIInChI=1S/C25H26FN3O4S.ClH/c1-2-28-14-16-29(17-15-28)34(31,32)24-18-19(8-13-23(24)26)25(30)27-20-9-11-22(12-10-20)33-21-6-4-3-5-7-21;/h3-13,18H,2,14-17H2,1H3,(H,27,30);1H
InChIKeyGGFLEOSVZYKEPU-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.62
Rot. Bonds7

About 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride

3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride (PubChem CID 126479373) has the molecular formula C25H27ClFN3O4S and a molecular weight of 520.03 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride
PubChem CID126479373
Molecular FormulaC25H27ClFN3O4S
Molecular Weight520.03 g/mol
Exact Mass519.14
IUPAC Name3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride
SMILESCCN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2F)CC1.Cl
InChIInChI=1S/C25H26FN3O4S.ClH/c1-2-28-14-16-29(17-15-28)34(31,32)24-18-19(8-13-23(24)26)25(30)27-20-9-11-22(12-10-20)33-21-6-4-3-5-7-21;/h3-13,18H,2,14-17H2,1H3,(H,27,30);1H
InChIKeyGGFLEOSVZYKEPU-UHFFFAOYSA-N
XLogP4.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647831
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 126479404
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
4-methoxy-N-(4-phenoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 18892205
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 23958771
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4089871
4-fluoro-3-[(4-methylphenyl)methylsulfamoyl]-N-(4-phenoxyphenyl)benzamide
CID 3407821
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 4055666
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide
CID 6616832

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride (CID 126479373) is 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride is CCN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2F)CC1.Cl.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride?
The InChIKey is GGFLEOSVZYKEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S.ClH/c1-2-28-14-16-29(17-15-28)34(31,32)24-18-19(8-13-23(24)26)25(30)27-20-9-11-22(12-10-20)33-21-6-4-3-5-7-21;/h3-13,18H,2,14-17H2,1H3,(H,27,30);1H.
What are the key properties of 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride?
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride has a molecular weight of 520.03 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride is sourced from PubChem (CID 126479373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).