N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride

C19H23ClN2O4S — CID 154906975

IUPACN-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H]3CNCC[C@H]3O)c2)cc1.Cl
InChIInChI=1S/C19H22N2O4S.ClH/c1-26(24,25)16-7-5-13(6-8-16)14-3-2-4-15(11-14)19(23)21-17-12-20-10-9-18(17)22;/h2-8,11,17-18,20,22H,9-10,12H2,1H3,(H,21,23);1H/t17-,18-;/m1./s1
InChIKeyNHHNXHFMJBPGGV-JAXOOIEVSA-N
MW410.92 g/mol
LogP1.63
Rot. Bonds4

About N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride

N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride (PubChem CID 154906975) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride
PubChem CID154906975
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC NameN-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H]3CNCC[C@H]3O)c2)cc1.Cl
InChIInChI=1S/C19H22N2O4S.ClH/c1-26(24,25)16-7-5-13(6-8-16)14-3-2-4-15(11-14)19(23)21-17-12-20-10-9-18(17)22;/h2-8,11,17-18,20,22H,9-10,12H2,1H3,(H,21,23);1H/t17-,18-;/m1./s1
InChIKeyNHHNXHFMJBPGGV-JAXOOIEVSA-N
XLogP1.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylsulfonyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428145
methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate
CID 119070407
N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride
CID 154903592
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(1-methylindazol-5-yl)benzamide;hydrochloride
CID 154906145
N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride
CID 154910876
N-(azetidin-3-yl)-3-methylsulfonylbenzamide
CID 66186520
3-(diethylsulfamoyl)-N-(3-methylpiperidin-4-yl)benzamide
CID 120556196
N-[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methylsulfonylbenzamide
CID 98318394
3-N-(3-methylpiperidin-4-yl)benzene-1,3-dicarboxamide;hydrochloride
CID 120555486
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
3-(cyclopropylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450174
5-(3-fluorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1H-pyrazole-4-carboxamide;dihydrochloride
CID 154897067

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride?
The IUPAC name of N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride (CID 154906975) is N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride?
The canonical SMILES for N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride is CS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H]3CNCC[C@H]3O)c2)cc1.Cl.
What is the InChIKey of N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride?
The InChIKey is NHHNXHFMJBPGGV-JAXOOIEVSA-N. The full InChI is InChI=1S/C19H22N2O4S.ClH/c1-26(24,25)16-7-5-13(6-8-16)14-3-2-4-15(11-14)19(23)21-17-12-20-10-9-18(17)22;/h2-8,11,17-18,20,22H,9-10,12H2,1H3,(H,21,23);1H/t17-,18-;/m1./s1.
What are the key properties of N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride?
N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride has a molecular weight of 410.92 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride is sourced from PubChem (CID 154906975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).