3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide

C21H25FN2O3S2 — CID 86935365

IUPAC3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide
SMILESCC(CSc1ccccc1)C(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C21H25FN2O3S2/c1-16(15-28-19-9-3-2-4-10-19)21(25)24-12-6-8-18(14-24)23-29(26,27)20-11-5-7-17(22)13-20/h2-5,7,9-11,13,16,18,23H,6,8,12,14-15H2,1H3
InChIKeyOUQVIAMEQCEOCU-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.52
Rot. Bonds7

About 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide

3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide (PubChem CID 86935365) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide
PubChem CID86935365
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC Name3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide
SMILESCC(CSc1ccccc1)C(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C21H25FN2O3S2/c1-16(15-28-19-9-3-2-4-10-19)21(25)24-12-6-8-18(14-24)23-29(26,27)20-11-5-7-17(22)13-20/h2-5,7,9-11,13,16,18,23H,6,8,12,14-15H2,1H3
InChIKeyOUQVIAMEQCEOCU-UHFFFAOYSA-N
XLogP3.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]propanoic acid
CID 119921741
N-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 95304010
3-fluoro-N-[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-3-yl]benzenesulfonamide
CID 120931129
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
CID 124594002
3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide
CID 72687865
3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214
2-[3-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 136550427
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119593716
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
N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687890
N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687849

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide (CID 86935365) is 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide is CC(CSc1ccccc1)C(=O)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide?
The InChIKey is OUQVIAMEQCEOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S2/c1-16(15-28-19-9-3-2-4-10-19)21(25)24-12-6-8-18(14-24)23-29(26,27)20-11-5-7-17(22)13-20/h2-5,7,9-11,13,16,18,23H,6,8,12,14-15H2,1H3.
What are the key properties of 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide?
3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide has a molecular weight of 436.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 86935365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).