N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline

C16H23NO2S — CID 133477083

IUPACN-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1NCCC1=CCCCCC1
InChIInChI=1S/C16H23NO2S/c1-20(18,19)16-11-7-6-10-15(16)17-13-12-14-8-4-2-3-5-9-14/h6-8,10-11,17H,2-5,9,12-13H2,1H3
InChIKeyVCIMNQWPSZKFDT-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.78
Rot. Bonds5

About N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline

N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline (PubChem CID 133477083) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline
PubChem CID133477083
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1NCCC1=CCCCCC1
InChIInChI=1S/C16H23NO2S/c1-20(18,19)16-11-7-6-10-15(16)17-13-12-14-8-4-2-3-5-9-14/h6-8,10-11,17H,2-5,9,12-13H2,1H3
InChIKeyVCIMNQWPSZKFDT-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.78
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-(cyclohexen-1-yl)ethyl]-2-ethylsulfonylaniline
CID 61146886
2-[2-(cyclohexen-1-yl)ethylamino]benzenesulfonamide
CID 61147190
2-[2-(cyclohexen-1-yl)ethylamino]-N-ethylbenzenesulfonamide
CID 61147344
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 56786800
4-[2-(2-methylsulfonylanilino)ethyl]phenol
CID 61237844
N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 110759188
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
CID 5013407
4-[2-(cyclohexen-1-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 61147188
3-(2-tert-butylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014720
1-N-[2-(cyclohexen-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 107845952
N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
CID 805384

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline?
The IUPAC name of N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline (CID 133477083) is N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline is CS(=O)(=O)c1ccccc1NCCC1=CCCCCC1.
What is the InChIKey of N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline?
The InChIKey is VCIMNQWPSZKFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-20(18,19)16-11-7-6-10-15(16)17-13-12-14-8-4-2-3-5-9-14/h6-8,10-11,17H,2-5,9,12-13H2,1H3.
What are the key properties of N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline?
N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline has a molecular weight of 293.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohepten-1-yl)ethyl]-2-methylsulfonylaniline is sourced from PubChem (CID 133477083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).