3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide

C17H21FN2O3S — CID 72687865

IUPAC3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide
SMILESCC=CC=CC(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C17H21FN2O3S/c1-2-3-4-10-17(21)20-11-6-8-15(13-20)19-24(22,23)16-9-5-7-14(18)12-16/h2-5,7,9-10,12,15,19H,6,8,11,13H2,1H3
InChIKeyODYSQGWOPWKXPL-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.23
Rot. Bonds5

About 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide

3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide (PubChem CID 72687865) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide
PubChem CID72687865
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide
SMILESCC=CC=CC(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C17H21FN2O3S/c1-2-3-4-10-17(21)20-11-6-8-15(13-20)19-24(22,23)16-9-5-7-14(18)12-16/h2-5,7,9-10,12,15,19H,6,8,11,13H2,1H3
InChIKeyODYSQGWOPWKXPL-UHFFFAOYSA-N
XLogP2.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687849
N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687890
N-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 95304010
N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687820
3-fluoro-N-[1-[1-(3-methylphenyl)cyclobutanecarbonyl]piperidin-3-yl]benzenesulfonamide
CID 138997785
3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214
2-[3-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]propanoic acid
CID 119921741
N-[1-(3-aminocyclohexanecarbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119774617
3-fluoro-N-[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-3-yl]benzenesulfonamide
CID 120931129
3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide
CID 86935365
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
3-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide
CID 133269920

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide (CID 72687865) is 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide is CC=CC=CC(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide?
The InChIKey is ODYSQGWOPWKXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-2-3-4-10-17(21)20-11-6-8-15(13-20)19-24(22,23)16-9-5-7-14(18)12-16/h2-5,7,9-10,12,15,19H,6,8,11,13H2,1H3.
What are the key properties of 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide?
3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide has a molecular weight of 352.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 72687865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).