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

C18H30ClN3O3S — CID 120626375

IUPAC(2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-13(2)21-25(23,24)12-17-7-5-4-6-16(17)11-20-18(22)15-8-9-19-14(3)10-15;/h4-7,13-15,19,21H,8-12H2,1-3H3,(H,20,22);1H/t14-,15-;/m0./s1
InChIKeyJTDGGUORUSVFBX-YYLIZZNMSA-N
MW403.98 g/mol
LogP1.94
Rot. Bonds7

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

(2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120626375) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120626375
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC Name(2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-13(2)21-25(23,24)12-17-7-5-4-6-16(17)11-20-18(22)15-8-9-19-14(3)10-15;/h4-7,13-15,19,21H,8-12H2,1-3H3,(H,20,22);1H/t14-,15-;/m0./s1
InChIKeyJTDGGUORUSVFBX-YYLIZZNMSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(methoxymethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 106739192
(2S,4S)-N-[(2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120617128
(2S,4S)-N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631658
(2S,4S)-2-methyl-N-[(2-phenylsulfanylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120631432
2-cyclopentyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 18121313
(2S,4S)-N-[(2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120616660
2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 31945509
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
3-piperidin-4-yl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 119755229
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 119307074
1-N-phenyl-3-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-1,3-dicarboxamide
CID 55454864

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride (CID 120626375) is (2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride is CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1CCN[C@@H](C)C1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is JTDGGUORUSVFBX-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H29N3O3S.ClH/c1-13(2)21-25(23,24)12-17-7-5-4-6-16(17)11-20-18(22)15-8-9-19-14(3)10-15;/h4-7,13-15,19,21H,8-12H2,1-3H3,(H,20,22);1H/t14-,15-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 1.94, 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-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120626375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).