2-(benzenesulfonylmethyl)aniline

C13H13NO2S — CID 10890235

IUPAC2-(benzenesulfonylmethyl)aniline
SMILESNc1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO2S/c14-13-9-5-4-6-11(13)10-17(15,16)12-7-2-1-3-8-12/h1-9H,10,14H2
InChIKeySYUUHJVWQMFSRO-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.24
Rot. Bonds3

About 2-(benzenesulfonylmethyl)aniline

2-(benzenesulfonylmethyl)aniline (PubChem CID 10890235) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)aniline.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)aniline
PubChem CID10890235
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-(benzenesulfonylmethyl)aniline
SMILESNc1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO2S/c14-13-9-5-4-6-11(13)10-17(15,16)12-7-2-1-3-8-12/h1-9H,10,14H2
InChIKeySYUUHJVWQMFSRO-UHFFFAOYSA-N
XLogP2.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)aniline?
The IUPAC name of 2-(benzenesulfonylmethyl)aniline (CID 10890235) is 2-(benzenesulfonylmethyl)aniline.
What is the SMILES notation for 2-(benzenesulfonylmethyl)aniline?
The canonical SMILES for 2-(benzenesulfonylmethyl)aniline is Nc1ccccc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)aniline?
The InChIKey is SYUUHJVWQMFSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c14-13-9-5-4-6-11(13)10-17(15,16)12-7-2-1-3-8-12/h1-9H,10,14H2.
What are the key properties of 2-(benzenesulfonylmethyl)aniline?
2-(benzenesulfonylmethyl)aniline has a molecular weight of 247.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)aniline is sourced from PubChem (CID 10890235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).