2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone

C19H29NO3S — CID 58145405

IUPAC2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(N)c2)CC1
InChIInChI=1S/C19H29NO3S/c1-19(2,3)24(22,23)13-14-7-9-16(10-8-14)18(21)12-15-5-4-6-17(20)11-15/h4-6,11,14,16H,7-10,12-13,20H2,1-3H3
InChIKeyAWLMYWYIRIBDEZ-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.40
Rot. Bonds5

About 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone

2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58145405) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58145405
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(N)c2)CC1
InChIInChI=1S/C19H29NO3S/c1-19(2,3)24(22,23)13-14-7-9-16(10-8-14)18(21)12-15-5-4-6-17(20)11-15/h4-6,11,14,16H,7-10,12-13,20H2,1-3H3
InChIKeyAWLMYWYIRIBDEZ-UHFFFAOYSA-N
XLogP3.40
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
CID 58144955
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
CID 159572210
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
2-(3-aminophenyl)-1-(4-methylcyclohexyl)ethanone
CID 116577277
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
CID 58144465
3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(4-cyclopentyloxyphenyl)ethanone
CID 58144218
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-2-one
CID 58145747
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
CID 58145055
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone
CID 58144939
1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
CID 106736490

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone (CID 58145405) is 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(N)c2)CC1.
What is the InChIKey of 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is AWLMYWYIRIBDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-19(2,3)24(22,23)13-14-7-9-16(10-8-14)18(21)12-15-5-4-6-17(20)11-15/h4-6,11,14,16H,7-10,12-13,20H2,1-3H3.
What are the key properties of 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 351.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58145405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).