(4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate

C18H22N2O5S — CID 7728208

IUPAC(4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate
SMILESCc1ccc(OS(=O)(=O)N2CCC[C@H](C(=O)NCc3ccco3)C2)cc1
InChIInChI=1S/C18H22N2O5S/c1-14-6-8-16(9-7-14)25-26(22,23)20-10-2-4-15(13-20)18(21)19-12-17-5-3-11-24-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyLCJUTHWAAPXGDP-HNNXBMFYSA-N
MW378.45 g/mol
LogP2.24
Rot. Bonds6

About (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate

(4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate (PubChem CID 7728208) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate
PubChem CID7728208
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate
SMILESCc1ccc(OS(=O)(=O)N2CCC[C@H](C(=O)NCc3ccco3)C2)cc1
InChIInChI=1S/C18H22N2O5S/c1-14-6-8-16(9-7-14)25-26(22,23)20-10-2-4-15(13-20)18(21)19-12-17-5-3-11-24-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyLCJUTHWAAPXGDP-HNNXBMFYSA-N
XLogP2.24
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1456683
1-(4-ethoxyphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 2988575
(3S)-N-(furan-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1249721
N-(furan-2-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4095522
(3S)-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073677
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 95073316
N-(furan-2-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085733
N-(furan-2-ylmethyl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3463565
1-(2,5-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 47090075
N-(furan-2-ylmethyl)-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003913
4-N-(furan-2-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109147749
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate?
The IUPAC name of (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate (CID 7728208) is (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate.
What is the SMILES notation for (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate?
The canonical SMILES for (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate is Cc1ccc(OS(=O)(=O)N2CCC[C@H](C(=O)NCc3ccco3)C2)cc1.
What is the InChIKey of (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate?
The InChIKey is LCJUTHWAAPXGDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-14-6-8-16(9-7-14)25-26(22,23)20-10-2-4-15(13-20)18(21)19-12-17-5-3-11-24-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate?
(4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate has a molecular weight of 378.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (3S)-3-(furan-2-ylmethylcarbamoyl)piperidine-1-sulfonate is sourced from PubChem (CID 7728208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).