1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide

C20H28N4O3S — CID 35513155

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C
InChIInChI=1S/C20H28N4O3S/c1-16-4-5-19(14-17(16)2)28(26,27)24-11-6-18(7-12-24)20(25)22-8-3-10-23-13-9-21-15-23/h4-5,9,13-15,18H,3,6-8,10-12H2,1-2H3,(H,22,25)
InChIKeyZCTDZMCXVRCCJH-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.11
Rot. Bonds7

About 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide

1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 35513155) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
PubChem CID35513155
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C
InChIInChI=1S/C20H28N4O3S/c1-16-4-5-19(14-17(16)2)28(26,27)24-11-6-18(7-12-24)20(25)22-8-3-10-23-13-9-21-15-23/h4-5,9,13-15,18H,3,6-8,10-12H2,1-2H3,(H,22,25)
InChIKeyZCTDZMCXVRCCJH-UHFFFAOYSA-N
XLogP2.11
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 3161891
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
CID 119430619
N-(3-aminopropyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119405837
1-(2,5-difluorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 55407382
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 55717991
N-(3-imidazol-1-ylpropyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 3505589
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
(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 27026398

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide (CID 35513155) is 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is ZCTDZMCXVRCCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-16-4-5-19(14-17(16)2)28(26,27)24-11-6-18(7-12-24)20(25)22-8-3-10-23-13-9-21-15-23/h4-5,9,13-15,18H,3,6-8,10-12H2,1-2H3,(H,22,25).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 35513155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).