4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline

C12H19NO3S — CID 116500554

IUPAC4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline
SMILESCOCCC(C)S(=O)(=O)c1ccc(N)cc1C
InChIInChI=1S/C12H19NO3S/c1-9-8-11(13)4-5-12(9)17(14,15)10(2)6-7-16-3/h4-5,8,10H,6-7,13H2,1-3H3
InChIKeyOAJJMCHKAGLRIC-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.78
Rot. Bonds5

About 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline

4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline (PubChem CID 116500554) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline.

Molecular Properties

Compound Name4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline
PubChem CID116500554
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline
SMILESCOCCC(C)S(=O)(=O)c1ccc(N)cc1C
InChIInChI=1S/C12H19NO3S/c1-9-8-11(13)4-5-12(9)17(14,15)10(2)6-7-16-3/h4-5,8,10H,6-7,13H2,1-3H3
InChIKeyOAJJMCHKAGLRIC-UHFFFAOYSA-N
XLogP1.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline 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

4-amino-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 61109788
3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
3-fluoro-4-pentan-2-ylsulfonylaniline
CID 107889499
5-amino-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 82948618
4-amino-2-methyl-N,N-di(propan-2-yl)benzenesulfonamide
CID 165486376
2-(5-amino-2-methylphenyl)sulfonyl-N-(2-methoxyethyl)propanamide
CID 81190278
4-amino-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81053045
5-amino-2-ethyl-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64602405
5-amino-2-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 65206608
4-amino-N-(4-hydroxybutan-2-yl)-2-methylbenzenesulfonamide
CID 83177341
4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline?
The IUPAC name of 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline (CID 116500554) is 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline.
What is the SMILES notation for 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline?
The canonical SMILES for 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline is COCCC(C)S(=O)(=O)c1ccc(N)cc1C.
What is the InChIKey of 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline?
The InChIKey is OAJJMCHKAGLRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9-8-11(13)4-5-12(9)17(14,15)10(2)6-7-16-3/h4-5,8,10H,6-7,13H2,1-3H3.
What are the key properties of 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline?
4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline has a molecular weight of 257.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutan-2-ylsulfonyl)-3-methylaniline is sourced from PubChem (CID 116500554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).