N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide

C20H20ClFN2O3S — CID 72687849

IUPACN-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
SMILESO=C(C=Cc1ccc(Cl)cc1)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C20H20ClFN2O3S/c21-16-9-6-15(7-10-16)8-11-20(25)24-12-2-4-18(14-24)23-28(26,27)19-5-1-3-17(22)13-19/h1,3,5-11,13,18,23H,2,4,12,14H2
InChIKeyPYCVKNMUDKUSGK-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.46
Rot. Bonds5

About N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide

N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 72687849) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
PubChem CID72687849
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC NameN-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
SMILESO=C(C=Cc1ccc(Cl)cc1)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C20H20ClFN2O3S/c21-16-9-6-15(7-10-16)8-11-20(25)24-12-2-4-18(14-24)23-28(26,27)19-5-1-3-17(22)13-19/h1,3,5-11,13,18,23H,2,4,12,14H2
InChIKeyPYCVKNMUDKUSGK-UHFFFAOYSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3R)-1-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455118
N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687890
N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687820
N-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 95304010
N-[(3S)-1-[(Z)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455074
(Z)-3-(4-fluorophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 129407336
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
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214
2-[3-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]propanoic acid
CID 119921741

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide (CID 72687849) is N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide is O=C(C=Cc1ccc(Cl)cc1)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is PYCVKNMUDKUSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c21-16-9-6-15(7-10-16)8-11-20(25)24-12-2-4-18(14-24)23-28(26,27)19-5-1-3-17(22)13-19/h1,3,5-11,13,18,23H,2,4,12,14H2.
What are the key properties of N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide?
N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 422.91 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 72687849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).