1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide

C17H21N3O3S — CID 47086165

IUPAC1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\N2CCC(C(N)=O)CC2)cc1C
InChIInChI=1S/C17H21N3O3S/c1-12-3-4-15(9-13(12)2)24(22,23)16(10-18)11-20-7-5-14(6-8-20)17(19)21/h3-4,9,11,14H,5-8H2,1-2H3,(H2,19,21)/b16-11-
InChIKeyHOWUYHDGDFSALD-WJDWOHSUSA-N
MW347.44 g/mol
LogP1.64
Rot. Bonds4

About 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide

1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide (PubChem CID 47086165) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide
PubChem CID47086165
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\N2CCC(C(N)=O)CC2)cc1C
InChIInChI=1S/C17H21N3O3S/c1-12-3-4-15(9-13(12)2)24(22,23)16(10-18)11-20-7-5-14(6-8-20)17(19)21/h3-4,9,11,14H,5-8H2,1-2H3,(H2,19,21)/b16-11-
InChIKeyHOWUYHDGDFSALD-WJDWOHSUSA-N
XLogP1.64
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dimethylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 123780461
3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819686
1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 2935139
1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108830114
3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 7709891
1-[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108862046
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108821177
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108847185
(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 7009271
1-(4-butoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15943754
1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
CID 47086138

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide (CID 47086165) is 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)/C(C#N)=C\N2CCC(C(N)=O)CC2)cc1C.
What is the InChIKey of 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide?
The InChIKey is HOWUYHDGDFSALD-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-3-4-15(9-13(12)2)24(22,23)16(10-18)11-20-7-5-14(6-8-20)17(19)21/h3-4,9,11,14H,5-8H2,1-2H3,(H2,19,21)/b16-11-.
What are the key properties of 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide?
1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-2-(3,4-dimethylphenyl)sulfonylethenyl]piperidine-4-carboxamide is sourced from PubChem (CID 47086165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).