N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

C20H28N4O3S — CID 53085578

IUPACN-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1C
InChIInChI=1S/C20H28N4O3S/c1-14(2)23-12-19(21-13-23)28(26,27)24-9-7-17(8-10-24)20(25)22-18-6-5-15(3)16(4)11-18/h5-6,11-14,17H,7-10H2,1-4H3,(H,22,25)
InChIKeyZPCCQBJTDUXQBY-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.12
Rot. Bonds5

About N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 53085578) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
PubChem CID53085578
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1C
InChIInChI=1S/C20H28N4O3S/c1-14(2)23-12-19(21-13-23)28(26,27)24-9-7-17(8-10-24)20(25)22-18-6-5-15(3)16(4)11-18/h5-6,11-14,17H,7-10H2,1-4H3,(H,22,25)
InChIKeyZPCCQBJTDUXQBY-UHFFFAOYSA-N
XLogP3.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404846
1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
CID 90404972
N~2~-(1H-imidazol-4-ylsulfonyl)-N~2~-methyl-N~1~-(3-methylphenyl)glycinamide
CID 3238708
[1-(1H-imidazol-4-ylsulfonyl)-3-piperidyl][3-methyl-4-(3-methylphenyl)piperazino]methanone
CID 3239840
N-{2-[benzyl(methyl)amino]ethyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3240457
N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3241696
N-{3-[ethyl(phenyl)amino]propyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3242361
2-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3243024
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 4878648
N-{3-[Ethyl(phenyl)amino]propyl}-1-(1H-imidazole-4-sulfonyl)piperidine-3-carboxamide
CID 5307655
1-(1H-imidazol-5-ylsulfonyl)-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 5308384

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (CID 53085578) is N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ZPCCQBJTDUXQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14(2)23-12-19(21-13-23)28(26,27)24-9-7-17(8-10-24)20(25)22-18-6-5-15(3)16(4)11-18/h5-6,11-14,17H,7-10H2,1-4H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 53085578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).