4-(2-methylbutylsulfonyl)aniline

C11H17NO2S — CID 62105526

IUPAC4-(2-methylbutylsulfonyl)aniline
SMILESCCC(C)CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C11H17NO2S/c1-3-9(2)8-15(13,14)11-6-4-10(12)5-7-11/h4-7,9H,3,8,12H2,1-2H3
InChIKeyIXGFGVOKZHEUKB-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.09
Rot. Bonds4

About 4-(2-methylbutylsulfonyl)aniline

4-(2-methylbutylsulfonyl)aniline (PubChem CID 62105526) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(2-methylbutylsulfonyl)aniline.

Molecular Properties

Compound Name4-(2-methylbutylsulfonyl)aniline
PubChem CID62105526
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-(2-methylbutylsulfonyl)aniline
SMILESCCC(C)CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C11H17NO2S/c1-3-9(2)8-15(13,14)11-6-4-10(12)5-7-11/h4-7,9H,3,8,12H2,1-2H3
InChIKeyIXGFGVOKZHEUKB-UHFFFAOYSA-N
XLogP2.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methylbutylsulfonyl)aniline 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-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 172553861
4-(2-ethoxyethylsulfonyl)aniline
CID 61368221
4-[2-(ethylamino)ethylsulfonyl]aniline
CID 154432818
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 62105341
4-[(2R)-2-morpholin-4-ylpropyl]sulfonylaniline
CID 6939042
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
4-(2-fluoro-2-methylpropyl)sulfonylaniline
CID 84694579
4-(chloromethylsulfonyl)aniline
CID 12707626
1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
CID 64996178
3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276
N-(4-aminophenyl)sulfonyl-2-methylbutanamide
CID 166288677
4-(2-methylbutylsulfonyl)-1H-pyrazol-5-amine
CID 107766279

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfonyl)aniline?
The IUPAC name of 4-(2-methylbutylsulfonyl)aniline (CID 62105526) is 4-(2-methylbutylsulfonyl)aniline.
What is the SMILES notation for 4-(2-methylbutylsulfonyl)aniline?
The canonical SMILES for 4-(2-methylbutylsulfonyl)aniline is CCC(C)CS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-(2-methylbutylsulfonyl)aniline?
The InChIKey is IXGFGVOKZHEUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-9(2)8-15(13,14)11-6-4-10(12)5-7-11/h4-7,9H,3,8,12H2,1-2H3.
What are the key properties of 4-(2-methylbutylsulfonyl)aniline?
4-(2-methylbutylsulfonyl)aniline has a molecular weight of 227.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylsulfonyl)aniline is sourced from PubChem (CID 62105526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).