(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C20H25ClN2O2S — CID 120633763

IUPAC(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2cccc(CS(=O)c3ccccc3)c2)CCN1.Cl
InChIInChI=1S/C20H24N2O2S.ClH/c1-15-12-17(10-11-21-15)20(23)22-18-7-5-6-16(13-18)14-25(24)19-8-3-2-4-9-19;/h2-9,13,15,17,21H,10-12,14H2,1H3,(H,22,23);1H/t15-,17-,25?;/m0./s1
InChIKeyYJROUSJVWQSPTN-BYEBIEFLSA-N
MW392.95 g/mol
LogP3.74
Rot. Bonds5

About (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120633763) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120633763
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2cccc(CS(=O)c3ccccc3)c2)CCN1.Cl
InChIInChI=1S/C20H24N2O2S.ClH/c1-15-12-17(10-11-21-15)20(23)22-18-7-5-6-16(13-18)14-25(24)19-8-3-2-4-9-19;/h2-9,13,15,17,21H,10-12,14H2,1H3,(H,22,23);1H/t15-,17-,25?;/m0./s1
InChIKeyYJROUSJVWQSPTN-BYEBIEFLSA-N
XLogP3.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120633764
(2S,4S)-N-(3-acetamidophenyl)-2-methylpiperidine-4-carboxamide
CID 120616198
(2S,4S)-N-(3-benzamidophenyl)-2-methylpiperidine-4-carboxamide
CID 120620603
(2S,4S)-N-(3-iodophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616575
N-(3,4-dichlorophenyl)-2-methylpiperidine-4-carboxamide
CID 106738581
2-methyl-N-(3-propan-2-ylphenyl)piperidine-4-carboxamide
CID 106738709
(2S,4S)-N-[3-(ethylcarbamoylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120626462
(2S,4S)-N-[4-chloro-3-(phenylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120633632
(2S,4S)-N-[4-(cyclopropanecarbonylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619530
(2S,4S)-2-methyl-N-(3-thiophen-2-ylphenyl)piperidine-4-carboxamide;hydrochloride
CID 120620482
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120633763) is (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)Nc2cccc(CS(=O)c3ccccc3)c2)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is YJROUSJVWQSPTN-BYEBIEFLSA-N. The full InChI is InChI=1S/C20H24N2O2S.ClH/c1-15-12-17(10-11-21-15)20(23)22-18-7-5-6-16(13-18)14-25(24)19-8-3-2-4-9-19;/h2-9,13,15,17,21H,10-12,14H2,1H3,(H,22,23);1H/t15-,17-,25?;/m0./s1.
What are the key properties of (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 392.95 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120633763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).