N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C21H31N3O3S — CID 43922830

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCC3=CCCCC3)c2)CC1
InChIInChI=1S/C21H31N3O3S/c1-28(26,27)24-14-12-23(13-15-24)17-19-8-5-9-20(16-19)21(25)22-11-10-18-6-3-2-4-7-18/h5-6,8-9,16H,2-4,7,10-15,17H2,1H3,(H,22,25)
InChIKeyVGGULRRFUSIQDN-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.38
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43922830) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43922830
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCC3=CCCCC3)c2)CC1
InChIInChI=1S/C21H31N3O3S/c1-28(26,27)24-14-12-23(13-15-24)17-19-8-5-9-20(16-19)21(25)22-11-10-18-6-3-2-4-7-18/h5-6,8-9,16H,2-4,7,10-15,17H2,1H3,(H,22,25)
InChIKeyVGGULRRFUSIQDN-UHFFFAOYSA-N
XLogP2.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920928
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 43921921
N-[2-(cyclohexen-1-yl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 47001011
N-[(2-chlorophenyl)methyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43924169
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109052413
N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38103746
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 17148746
N-(2,4-dimethylpentan-3-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921351
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109052412
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925181
3-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 106173095
N-[2-(cyclohexen-1-yl)ethyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 31364918

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43922830) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is CS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCC3=CCCCC3)c2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is VGGULRRFUSIQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-28(26,27)24-14-12-23(13-15-24)17-19-8-5-9-20(16-19)21(25)22-11-10-18-6-3-2-4-7-18/h5-6,8-9,16H,2-4,7,10-15,17H2,1H3,(H,22,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 405.56 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43922830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).