(2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C17H28ClN3O4S — CID 120631843

IUPAC(2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl
InChIInChI=1S/C17H27N3O4S.ClH/c1-4-20(5-2)25(23,24)14-6-7-16(21)15(11-14)19-17(22)13-8-9-18-12(3)10-13;/h6-7,11-13,18,21H,4-5,8-10H2,1-3H3,(H,19,22);1H/t12-,13-;/m0./s1
InChIKeyZSVABHKRCFVKBT-QNTKWALQSA-N
MW405.95 g/mol
LogP2.17
Rot. Bonds6

About (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120631843) has the molecular formula C17H28ClN3O4S and a molecular weight of 405.95 g/mol. Its IUPAC name is (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120631843
Molecular FormulaC17H28ClN3O4S
Molecular Weight405.95 g/mol
Exact Mass405.15
IUPAC Name(2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl
InChIInChI=1S/C17H27N3O4S.ClH/c1-4-20(5-2)25(23,24)14-6-7-16(21)15(11-14)19-17(22)13-8-9-18-12(3)10-13;/h6-7,11-13,18,21H,4-5,8-10H2,1-3H3,(H,19,22);1H/t12-,13-;/m0./s1
InChIKeyZSVABHKRCFVKBT-QNTKWALQSA-N
XLogP2.17
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]piperidine-4-carboxamide
CID 166435529
(2S,4S)-N-(2-hydroxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631829
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119683535
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24615851
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]piperidine-4-carboxamide
CID 119272853
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 18149059
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7392316
(2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120636792
N-[5-(diethylsulfamoyl)-2-(ethylamino)phenyl]-2-methylcyclopropane-1-carboxamide
CID 78848189
3-amino-N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692536
(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
(2S,4S)-N-[4-(cyclopropanecarbonylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619530

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120631843) is (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride is CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCN[C@@H](C)C2)c1.Cl.
What is the InChIKey of (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is ZSVABHKRCFVKBT-QNTKWALQSA-N. The full InChI is InChI=1S/C17H27N3O4S.ClH/c1-4-20(5-2)25(23,24)14-6-7-16(21)15(11-14)19-17(22)13-8-9-18-12(3)10-13;/h6-7,11-13,18,21H,4-5,8-10H2,1-3H3,(H,19,22);1H/t12-,13-;/m0./s1.
What are the key properties of (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120631843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).