1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide

C21H25FN2O3S2 — CID 46438856

IUPAC1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H25FN2O3S2/c22-18-9-11-19(12-10-18)28-15-5-13-23-21(25)17-6-4-14-24(16-17)29(26,27)20-7-2-1-3-8-20/h1-3,7-12,17H,4-6,13-16H2,(H,23,25)
InChIKeyQXFBNTHUZHLZMQ-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.53
Rot. Bonds8

About 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide (PubChem CID 46438856) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
PubChem CID46438856
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC Name1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H25FN2O3S2/c22-18-9-11-19(12-10-18)28-15-5-13-23-21(25)17-6-4-14-24(16-17)29(26,27)20-7-2-1-3-8-20/h1-3,7-12,17H,4-6,13-16H2,(H,23,25)
InChIKeyQXFBNTHUZHLZMQ-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 133167771
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
1-(benzenesulfonyl)-N-[3-(2-hydroxyethoxy)propyl]piperidine-3-carboxamide
CID 75451639
(3S)-1-(benzenesulfonyl)-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 99622037
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
1-(3,4-difluorophenyl)sulfonyl-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-4-carboxamide
CID 26635658
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide
CID 9473978
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168284
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 100671897

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide (CID 46438856) is 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide is O=C(NCCCSc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide?
The InChIKey is QXFBNTHUZHLZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S2/c22-18-9-11-19(12-10-18)28-15-5-13-23-21(25)17-6-4-14-24(16-17)29(26,27)20-7-2-1-3-8-20/h1-3,7-12,17H,4-6,13-16H2,(H,23,25).
What are the key properties of 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide has a molecular weight of 436.57 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide is sourced from PubChem (CID 46438856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).