4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide

C20H30N4O3S — CID 86890686

IUPAC4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide
SMILESCC(C)(C)CCCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H30N4O3S/c1-20(2,3)10-6-7-11-22-19(25)23-12-14-24(15-13-23)28(26,27)18-9-5-4-8-17(18)16-21/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,22,25)
InChIKeyWECVCLHESXUQFT-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.79
Rot. Bonds6

About 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide

4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide (PubChem CID 86890686) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide
PubChem CID86890686
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide
SMILESCC(C)(C)CCCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H30N4O3S/c1-20(2,3)10-6-7-11-22-19(25)23-12-14-24(15-13-23)28(26,27)18-9-5-4-8-17(18)16-21/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,22,25)
InChIKeyWECVCLHESXUQFT-UHFFFAOYSA-N
XLogP2.79
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
CID 8789075
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide (CID 86890686) is 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide is CC(C)(C)CCCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide?
The InChIKey is WECVCLHESXUQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-20(2,3)10-6-7-11-22-19(25)23-12-14-24(15-13-23)28(26,27)18-9-5-4-8-17(18)16-21/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,22,25).
What are the key properties of 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide?
4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide is sourced from PubChem (CID 86890686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).