N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride

C20H25ClN2O2S — CID 119327157

IUPACN-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(CS(=O)Cc2ccccc2)c1)C1CCCCN1
InChIInChI=1S/C20H24N2O2S.ClH/c23-20(19-11-4-5-12-21-19)22-18-10-6-9-17(13-18)15-25(24)14-16-7-2-1-3-8-16;/h1-3,6-10,13,19,21H,4-5,11-12,14-15H2,(H,22,23);1H
InChIKeyBOGZQNXXHWSRFH-UHFFFAOYSA-N
MW392.95 g/mol
LogP3.64
Rot. Bonds6

About N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride

N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride (PubChem CID 119327157) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride
PubChem CID119327157
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC NameN-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(CS(=O)Cc2ccccc2)c1)C1CCCCN1
InChIInChI=1S/C20H24N2O2S.ClH/c23-20(19-11-4-5-12-21-19)22-18-10-6-9-17(13-18)15-25(24)14-16-7-2-1-3-8-16;/h1-3,6-10,13,19,21H,4-5,11-12,14-15H2,(H,22,23);1H
InChIKeyBOGZQNXXHWSRFH-UHFFFAOYSA-N
XLogP3.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(methylsulfinylmethyl)phenyl]piperidine-2-carboxamide
CID 119327470
2-[3-(piperidine-2-carbonylamino)phenyl]acetic acid
CID 65350284
N-[3-(benzylsulfinylmethyl)phenyl]morpholine-3-carboxamide
CID 119789843
N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide
CID 64561657
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
(2R)-N-[3-(methoxymethyl)phenyl]piperidine-2-carboxamide
CID 103808988
N-[3-(benzenesulfonylmethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119320762
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
(2S)-N-[3-(methoxymethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119288736
N-[3-(cyclohexyloxymethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119306246
(2S)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119671263

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride (CID 119327157) is N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride is Cl.O=C(Nc1cccc(CS(=O)Cc2ccccc2)c1)C1CCCCN1.
What is the InChIKey of N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride?
The InChIKey is BOGZQNXXHWSRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.ClH/c23-20(19-11-4-5-12-21-19)22-18-10-6-9-17(13-18)15-25(24)14-16-7-2-1-3-8-16;/h1-3,6-10,13,19,21H,4-5,11-12,14-15H2,(H,22,23);1H.
What are the key properties of N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride?
N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride has a molecular weight of 392.95 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119327157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).