N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide

C18H25NO3S — CID 4547646

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C18H25NO3S/c1-15-7-9-17(10-8-15)23(21,22)14-12-18(20)19-13-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,19,20)
InChIKeySYHDSRLFMYEGFJ-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.17
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 4547646) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID4547646
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C18H25NO3S/c1-15-7-9-17(10-8-15)23(21,22)14-12-18(20)19-13-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,19,20)
InChIKeySYHDSRLFMYEGFJ-UHFFFAOYSA-N
XLogP3.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.17
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

N-[2-[4-(aminosulphonyl)phenyl]ethyl]acetamide
CID 745994
(1R,2R)-N-(cyanomethyl)-2-{[(4-methylphenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10308440
N-Benzyl-2-p-tolylsulfanyl-acetamide
CID 846551
N-[2-(4-sulfamoylphenyl)ethyl]-3-[(2-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}ethyl)disulfanyl]propanamide
CID 16082757
N-[2-(4-sulfamoylphenyl)ethyl]-3-sulfanylpropanamide
CID 23645368
N-(cyanomethyl)-2-[3-(4-methanesulfonylphenyl)phenyl]-4-methylpentanamide
CID 18628717
(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)pentanamide
CID 23643986
2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
CID 881507
1-[2-(4-Methylphenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 886822
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
3-(benzylsulfonyl)-N-(2-phenylethyl)propanamide
CID 2228178

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide (CID 4547646) is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is SYHDSRLFMYEGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-15-7-9-17(10-8-15)23(21,22)14-12-18(20)19-13-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,19,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 335.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 4547646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).