(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide

C26H34F2N4O5S3 — CID 157080497

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.CNC(=S)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O3S.C13H17FN2O2S2/c1-15-13(17)12-4-2-3-9-16(12)20(18,19)11-7-5-10(14)6-8-11;1-15-13(19)12-4-2-3-9-16(12)20(17,18)11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,15,17);5-8,12H,2-4,9H2,1H3,(H,15,19)/t2*12-/m00/s1
InChIKeyADMITIWYUZBZDP-ILSZIBLNSA-N
MW616.78 g/mol
LogP3.03
Rot. Bonds6

About (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide (PubChem CID 157080497) has the molecular formula C26H34F2N4O5S3 and a molecular weight of 616.78 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
PubChem CID157080497
Molecular FormulaC26H34F2N4O5S3
Molecular Weight616.78 g/mol
Exact Mass616.17
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.CNC(=S)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O3S.C13H17FN2O2S2/c1-15-13(17)12-4-2-3-9-16(12)20(18,19)11-7-5-10(14)6-8-11;1-15-13(19)12-4-2-3-9-16(12)20(17,18)11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,15,17);5-8,12H,2-4,9H2,1H3,(H,15,19)/t2*12-/m00/s1
InChIKeyADMITIWYUZBZDP-ILSZIBLNSA-N
XLogP3.03
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-oxopropyl)piperidine-2-carboxamide
CID 57063766
1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide
CID 65480615
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 103697332
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione
CID 90796084
(2R)-1-(4-fluorophenyl)sulfonyl-N-[(3-methyloxetan-3-yl)methyl]piperidine-2-carboxamide
CID 92626037
(2R)-N-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865501
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92887594
methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
CID 53263010

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide (CID 157080497) is (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide is CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.CNC(=S)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide?
The InChIKey is ADMITIWYUZBZDP-ILSZIBLNSA-N. The full InChI is InChI=1S/C13H17FN2O3S.C13H17FN2O2S2/c1-15-13(17)12-4-2-3-9-16(12)20(18,19)11-7-5-10(14)6-8-11;1-15-13(19)12-4-2-3-9-16(12)20(17,18)11-7-5-10(14)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,15,17);5-8,12H,2-4,9H2,1H3,(H,15,19)/t2*12-/m00/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide has a molecular weight of 616.78 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 157080497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).