3-methyl-4-(2-phenoxyethylsulfonyl)aniline

C15H17NO3S — CID 81191636

IUPAC3-methyl-4-(2-phenoxyethylsulfonyl)aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C15H17NO3S/c1-12-11-13(16)7-8-15(12)20(17,18)10-9-19-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3
InChIKeyNMABFHOANHHURQ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.43
Rot. Bonds5

About 3-methyl-4-(2-phenoxyethylsulfonyl)aniline

3-methyl-4-(2-phenoxyethylsulfonyl)aniline (PubChem CID 81191636) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-methyl-4-(2-phenoxyethylsulfonyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(2-phenoxyethylsulfonyl)aniline
PubChem CID81191636
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-methyl-4-(2-phenoxyethylsulfonyl)aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C15H17NO3S/c1-12-11-13(16)7-8-15(12)20(17,18)10-9-19-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3
InChIKeyNMABFHOANHHURQ-UHFFFAOYSA-N
XLogP2.43
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-4-(2-phenoxyethylsulfonyl)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

4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
3-bromo-4-(3-phenoxypropylsulfonyl)aniline
CID 82839227
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
2-methyl-4-(3-phenoxypropylsulfonyl)aniline
CID 81184132
2-phenoxyethanesulfonamide
CID 54595861
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
4-fluoro-2-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609122
3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline
CID 81191691
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-phenoxyethylsulfonyl)aniline?
The IUPAC name of 3-methyl-4-(2-phenoxyethylsulfonyl)aniline (CID 81191636) is 3-methyl-4-(2-phenoxyethylsulfonyl)aniline.
What is the SMILES notation for 3-methyl-4-(2-phenoxyethylsulfonyl)aniline?
The canonical SMILES for 3-methyl-4-(2-phenoxyethylsulfonyl)aniline is Cc1cc(N)ccc1S(=O)(=O)CCOc1ccccc1.
What is the InChIKey of 3-methyl-4-(2-phenoxyethylsulfonyl)aniline?
The InChIKey is NMABFHOANHHURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-12-11-13(16)7-8-15(12)20(17,18)10-9-19-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3.
What are the key properties of 3-methyl-4-(2-phenoxyethylsulfonyl)aniline?
3-methyl-4-(2-phenoxyethylsulfonyl)aniline has a molecular weight of 291.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-phenoxyethylsulfonyl)aniline is sourced from PubChem (CID 81191636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).