4-(methylsulfonylmethyl)aniline

C8H11NO2S — CID 12843964

IUPAC4-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C8H11NO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6,9H2,1H3
InChIKeyHUBANRZFRGDOJQ-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.81
Rot. Bonds2

About 4-(methylsulfonylmethyl)aniline

4-(methylsulfonylmethyl)aniline (PubChem CID 12843964) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)aniline
PubChem CID12843964
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name4-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C8H11NO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6,9H2,1H3
InChIKeyHUBANRZFRGDOJQ-UHFFFAOYSA-N
XLogP0.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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N,1-diphenylmethanesulfonamide
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4-Methanesulfonyl-3-methylaniline
CID 825918
N-(4-Methylphenyl)methanesulfonamide
CID 835475
N-(2-ethylphenyl)-1-phenylmethanesulfonamide
CID 669288
N-(3-fluorophenyl)-1-phenylmethanesulfonamide
CID 872253
(E)-N-(4-Fluorophenyl)-2-Phenylethenesulfonamide
CID 730266
N-(4-cyanophenyl)methanesulfonamide
CID 2734199
N-(5-amino-2-methylphenyl)methanesulfonamide
CID 2774210
1-Methyl-4-(sulfamoylamino)benzene
CID 10313432
N-(4-fluorophenyl)-1-phenylmethanesulfonamide
CID 669259

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)aniline?
The IUPAC name of 4-(methylsulfonylmethyl)aniline (CID 12843964) is 4-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 4-(methylsulfonylmethyl)aniline?
The canonical SMILES for 4-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)aniline?
The InChIKey is HUBANRZFRGDOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6,9H2,1H3.
What are the key properties of 4-(methylsulfonylmethyl)aniline?
4-(methylsulfonylmethyl)aniline has a molecular weight of 185.25 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 12843964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).