1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide

C21H30N4O4S — CID 3161891

IUPAC1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C
InChIInChI=1S/C21H30N4O4S/c1-3-29-20-6-5-19(15-17(20)2)30(27,28)25-12-7-18(8-13-25)21(26)23-9-4-11-24-14-10-22-16-24/h5-6,10,14-16,18H,3-4,7-9,11-13H2,1-2H3,(H,23,26)
InChIKeyDQBPITQNGCPDEB-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.20
Rot. Bonds9

About 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide

1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 3161891) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
PubChem CID3161891
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C
InChIInChI=1S/C21H30N4O4S/c1-3-29-20-6-5-19(15-17(20)2)30(27,28)25-12-7-18(8-13-25)21(26)23-9-4-11-24-14-10-22-16-24/h5-6,10,14-16,18H,3-4,7-9,11-13H2,1-2H3,(H,23,26)
InChIKeyDQBPITQNGCPDEB-UHFFFAOYSA-N
XLogP2.20
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 35513155
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 3162871
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3162885
1-(2,5-difluorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 55407382
[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 6460118
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155297
N-butyl-1-(4-chloro-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113002724
1-(3,4-dimethoxyphenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 27256239
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 1093389
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
CID 119430619

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide (CID 3161891) is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is DQBPITQNGCPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-3-29-20-6-5-19(15-17(20)2)30(27,28)25-12-7-18(8-13-25)21(26)23-9-4-11-24-14-10-22-16-24/h5-6,10,14-16,18H,3-4,7-9,11-13H2,1-2H3,(H,23,26).
What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 3161891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).