(2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride

C18H30ClN3O3S — CID 120640490

IUPAC(2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCC(C)CNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)cc1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-13(2)11-21-25(23,24)17-6-4-15(5-7-17)12-20-18(22)16-8-9-19-14(3)10-16;/h4-7,13-14,16,19,21H,8-12H2,1-3H3,(H,20,22);1H/t14-,16-;/m0./s1
InChIKeyKLHFSTBBKAFLBR-DMLYUBSXSA-N
MW403.98 g/mol
LogP2.05
Rot. Bonds7

About (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120640490) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120640490
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC Name(2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCC(C)CNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)cc1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-13(2)11-21-25(23,24)17-6-4-15(5-7-17)12-20-18(22)16-8-9-19-14(3)10-16;/h4-7,13-14,16,19,21H,8-12H2,1-3H3,(H,20,22);1H/t14-,16-;/m0./s1
InChIKeyKLHFSTBBKAFLBR-DMLYUBSXSA-N
XLogP2.05
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
methyl 4-[[(2-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 106739738
N-(2-methylpiperidin-4-yl)-4-(2-methylpropylsulfamoyl)benzamide;hydrochloride
CID 120602047
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170
(2S,4S)-N-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120619607
(2S,4S)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120619401
(2S,4S)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120633174
N-[[4-(ethylsulfamoyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119821892
(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 120634706
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119296317

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride (CID 120640490) is (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride is CC(C)CNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCN[C@@H](C)C2)cc1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is KLHFSTBBKAFLBR-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H29N3O3S.ClH/c1-13(2)11-21-25(23,24)17-6-4-15(5-7-17)12-20-18(22)16-8-9-19-14(3)10-16;/h4-7,13-14,16,19,21H,8-12H2,1-3H3,(H,20,22);1H/t14-,16-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120640490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).