N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline

C16H25NO2S — CID 64731826

IUPACN-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NC2CCC(C)C(C)C2)cc1
InChIInChI=1S/C16H25NO2S/c1-4-20(18,19)16-9-7-14(8-10-16)17-15-6-5-12(2)13(3)11-15/h7-10,12-13,15,17H,4-6,11H2,1-3H3
InChIKeyMESSHKAWQRVYPA-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.72
Rot. Bonds4

About N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline

N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline (PubChem CID 64731826) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline
PubChem CID64731826
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NC2CCC(C)C(C)C2)cc1
InChIInChI=1S/C16H25NO2S/c1-4-20(18,19)16-9-7-14(8-10-16)17-15-6-5-12(2)13(3)11-15/h7-10,12-13,15,17H,4-6,11H2,1-3H3
InChIKeyMESSHKAWQRVYPA-UHFFFAOYSA-N
XLogP3.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-N-(3-methylcyclobutyl)aniline
CID 113467284
N-(4-ethylcyclohexyl)-4-ethylsulfonylaniline
CID 43689650
3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
CID 63042415
N-(4-ethylsulfonylphenyl)oxan-4-amine
CID 43610393
[4-[(3,4-dimethylcyclohexyl)amino]phenyl]urea
CID 64744825
N-(3,4-dimethylcyclohexyl)-4-propoxyaniline
CID 64745627
N-(3,4-dimethylcyclohexyl)-4-methoxyaniline
CID 64731604
N-(4-ethylsulfonylphenyl)oxepan-4-amine
CID 65082034
(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine
CID 124512282
3-[(3,4-dimethylcyclohexyl)amino]-N-methylbenzenesulfonamide
CID 64734342
1-ethyl-N-(4-ethylsulfonylphenyl)piperidin-3-amine
CID 61170389
4-(cyclopropylamino)-N-ethylbenzenesulfonamide
CID 43453953

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline (CID 64731826) is N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NC2CCC(C)C(C)C2)cc1.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline?
The InChIKey is MESSHKAWQRVYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-20(18,19)16-9-7-14(8-10-16)17-15-6-5-12(2)13(3)11-15/h7-10,12-13,15,17H,4-6,11H2,1-3H3.
What are the key properties of N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline?
N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline has a molecular weight of 295.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline is sourced from PubChem (CID 64731826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).