4-[2-(4-methylphenoxy)ethylsulfonyl]aniline

C15H17NO3S — CID 39398000

IUPAC4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
SMILESCc1ccc(OCCS(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C15H17NO3S/c1-12-2-6-14(7-3-12)19-10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,10-11,16H2,1H3
InChIKeyIVQVDVQNOIVWAV-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.43
Rot. Bonds5

About 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline

4-[2-(4-methylphenoxy)ethylsulfonyl]aniline (PubChem CID 39398000) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
PubChem CID39398000
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
SMILESCc1ccc(OCCS(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C15H17NO3S/c1-12-2-6-14(7-3-12)19-10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,10-11,16H2,1H3
InChIKeyIVQVDVQNOIVWAV-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'}

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Related Compounds

4-[2-(4-fluorophenoxy)ethylsulfonyl]aniline
CID 39404405
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
CID 82178347
4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
CID 43444223
4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline
CID 39436109
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
4-(2-ethoxyethylsulfonyl)aniline
CID 61368221
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
2-(4-aminophenyl)sulfonylethyl sulfite
CID 174595239
4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
CID 147476168
4-[2-(3-methoxypropoxy)ethylsulfonyl]aniline
CID 103182208

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline?
The IUPAC name of 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline (CID 39398000) is 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline.
What is the SMILES notation for 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline?
The canonical SMILES for 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline is Cc1ccc(OCCS(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline?
The InChIKey is IVQVDVQNOIVWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-12-2-6-14(7-3-12)19-10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,10-11,16H2,1H3.
What are the key properties of 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline?
4-[2-(4-methylphenoxy)ethylsulfonyl]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 4-[2-(4-methylphenoxy)ethylsulfonyl]aniline is sourced from PubChem (CID 39398000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).