N-methyl-5-methylsulfonyl-2-propan-2-ylaniline

C11H17NO2S — CID 166462080

IUPACN-methyl-5-methylsulfonyl-2-propan-2-ylaniline
SMILESCNc1cc(S(C)(=O)=O)ccc1C(C)C
InChIInChI=1S/C11H17NO2S/c1-8(2)10-6-5-9(15(4,13)14)7-11(10)12-3/h5-8,12H,1-4H3
InChIKeyXQMNZEVCOOISQW-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.26
Rot. Bonds3

About N-methyl-5-methylsulfonyl-2-propan-2-ylaniline

N-methyl-5-methylsulfonyl-2-propan-2-ylaniline (PubChem CID 166462080) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-methyl-5-methylsulfonyl-2-propan-2-ylaniline.

Molecular Properties

Compound NameN-methyl-5-methylsulfonyl-2-propan-2-ylaniline
PubChem CID166462080
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC NameN-methyl-5-methylsulfonyl-2-propan-2-ylaniline
SMILESCNc1cc(S(C)(=O)=O)ccc1C(C)C
InChIInChI=1S/C11H17NO2S/c1-8(2)10-6-5-9(15(4,13)14)7-11(10)12-3/h5-8,12H,1-4H3
InChIKeyXQMNZEVCOOISQW-UHFFFAOYSA-N
XLogP2.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-5-methylsulfonyl-2-propan-2-ylaniline 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-iodo-4-methylsulfonyl-2-propan-2-ylbenzene
CID 166662852
N-ethyl-2-(methylamino)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
CID 62142912
N-butan-2-yl-N-methyl-2-(methylamino)-5-methylsulfonylbenzenesulfonamide
CID 62143236
1-(2-methyl-4-methylsulfonylphenyl)ethanamine
CID 117304474
2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline
CID 43717671
N-(2-hydroxy-5-methylsulfonylphenyl)propane-2-sulfonamide
CID 81434079
N,3-dimethyl-4-propan-2-ylbenzenesulfonamide
CID 70996925
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)propanamide
CID 107902980
2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid
CID 61454449
N-(2-methyl-5-methylsulfonylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 26811243
2-chloro-N-(1,1-difluoropropan-2-yl)-5-methylsulfonylaniline
CID 102868375
4-(methylamino)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 43332053

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-methylsulfonyl-2-propan-2-ylaniline?
The IUPAC name of N-methyl-5-methylsulfonyl-2-propan-2-ylaniline (CID 166462080) is N-methyl-5-methylsulfonyl-2-propan-2-ylaniline.
What is the SMILES notation for N-methyl-5-methylsulfonyl-2-propan-2-ylaniline?
The canonical SMILES for N-methyl-5-methylsulfonyl-2-propan-2-ylaniline is CNc1cc(S(C)(=O)=O)ccc1C(C)C.
What is the InChIKey of N-methyl-5-methylsulfonyl-2-propan-2-ylaniline?
The InChIKey is XQMNZEVCOOISQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-8(2)10-6-5-9(15(4,13)14)7-11(10)12-3/h5-8,12H,1-4H3.
What are the key properties of N-methyl-5-methylsulfonyl-2-propan-2-ylaniline?
N-methyl-5-methylsulfonyl-2-propan-2-ylaniline has a molecular weight of 227.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-methylsulfonyl-2-propan-2-ylaniline is sourced from PubChem (CID 166462080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).