N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide

C21H21F3N2O4S — CID 72687890

IUPACN-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
SMILESO=C(C=Cc1ccccc1OC(F)F)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C21H21F3N2O4S/c22-16-6-3-8-18(13-16)31(28,29)25-17-7-4-12-26(14-17)20(27)11-10-15-5-1-2-9-19(15)30-21(23)24/h1-3,5-6,8-11,13,17,21,25H,4,7,12,14H2
InChIKeyFGOCPWWKACFRMT-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.41
Rot. Bonds7

About N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide

N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 72687890) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
PubChem CID72687890
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC NameN-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
SMILESO=C(C=Cc1ccccc1OC(F)F)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C21H21F3N2O4S/c22-16-6-3-8-18(13-16)31(28,29)25-17-7-4-12-26(14-17)20(27)11-10-15-5-1-2-9-19(15)30-21(23)24/h1-3,5-6,8-11,13,17,21,25H,4,7,12,14H2
InChIKeyFGOCPWWKACFRMT-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide
CID 72687865
N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687849
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
N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 75935188
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912
3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide
CID 86935365
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-[1-(3-methylphenyl)cyclobutanecarbonyl]piperidin-3-yl]benzenesulfonamide
CID 138997785
4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
CID 34340124
3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide (CID 72687890) is N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide is O=C(C=Cc1ccccc1OC(F)F)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is FGOCPWWKACFRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c22-16-6-3-8-18(13-16)31(28,29)25-17-7-4-12-26(14-17)20(27)11-10-15-5-1-2-9-19(15)30-21(23)24/h1-3,5-6,8-11,13,17,21,25H,4,7,12,14H2.
What are the key properties of N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 454.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 72687890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).