1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride

C18H30ClN3O3S — CID 119430619

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
SMILESCNCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-14-5-6-17(13-15(14)2)25(23,24)21-11-7-16(8-12-21)18(22)20-10-4-9-19-3;/h5-6,13,16,19H,4,7-12H2,1-3H3,(H,20,22);1H
InChIKeyBSVHMSGRRQMFRA-UHFFFAOYSA-N
MW403.98 g/mol
LogP1.85
Rot. Bonds7

About 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride

1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 119430619) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
PubChem CID119430619
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
SMILESCNCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-14-5-6-17(13-15(14)2)25(23,24)21-11-7-16(8-12-21)18(22)20-10-4-9-19-3;/h5-6,13,16,19H,4,7-12H2,1-3H3,(H,20,22);1H
InChIKeyBSVHMSGRRQMFRA-UHFFFAOYSA-N
XLogP1.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119405837
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108
N-[3-(methylamino)propyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119430053
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(methylamino)propyl]piperidine-4-carboxamide
CID 119432096
N-[3-(methylamino)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 119430099
1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 26695745
N-(3-aminobutyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119495981
N-butyl-1-(4-chloro-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113002724
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 55717991
1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 35513155
N-[2-(1-adamantyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26878686

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride (CID 119430619) is 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride is CNCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.Cl.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is BSVHMSGRRQMFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S.ClH/c1-14-5-6-17(13-15(14)2)25(23,24)21-11-7-16(8-12-21)18(22)20-10-4-9-19-3;/h5-6,13,16,19H,4,7-12H2,1-3H3,(H,20,22);1H.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride?
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119430619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).