4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

C23H27ClN2O3S — CID 1312358

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-30(28,29)26(17-19-7-11-21(24)12-8-19)22-13-9-20(10-14-22)23(27)25-16-15-18-5-3-2-4-6-18/h5,7-14H,2-4,6,15-17H2,1H3,(H,25,27)
InChIKeySPTHSJFTYXMQQI-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.93
Rot. Bonds8

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (PubChem CID 1312358) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
PubChem CID1312358
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-30(28,29)26(17-19-7-11-21(24)12-8-19)22-13-9-20(10-14-22)23(27)25-16-15-18-5-3-2-4-6-18/h5,7-14H,2-4,6,15-17H2,1H3,(H,25,27)
InChIKeySPTHSJFTYXMQQI-UHFFFAOYSA-N
XLogP4.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2060430
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CID 137631891
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
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CID 2812624
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CID 20225351
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CID 146018272
N-[4-(cyanomethyl)phenyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 2198564
N-Allyl-4-(benzyl-methanesulfonyl-amino)-benzamide
CID 2260550
N-(4-{[3-(4-chlorophenyl)-3-oxo-1-propen-1-yl]amino}phenyl)acetamide
CID 2267801
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CID 3492355
N-(4-acetylphenyl)-2-(4-chloroanilino)propanamide
CID 4880065

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (CID 1312358) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The InChIKey is SPTHSJFTYXMQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-30(28,29)26(17-19-7-11-21(24)12-8-19)22-13-9-20(10-14-22)23(27)25-16-15-18-5-3-2-4-6-18/h5,7-14H,2-4,6,15-17H2,1H3,(H,25,27).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide has a molecular weight of 447.00 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is sourced from PubChem (CID 1312358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).