3-(benzenesulfonyl)-2-methoxyaniline

C13H13NO3S — CID 59675219

IUPAC3-(benzenesulfonyl)-2-methoxyaniline
SMILESCOc1c(N)cccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO3S/c1-17-13-11(14)8-5-9-12(13)18(15,16)10-6-3-2-4-7-10/h2-9H,14H2,1H3
InChIKeyGFZQDYBKXWZBFR-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.11
Rot. Bonds3

About 3-(benzenesulfonyl)-2-methoxyaniline

3-(benzenesulfonyl)-2-methoxyaniline (PubChem CID 59675219) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methoxyaniline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methoxyaniline
PubChem CID59675219
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-(benzenesulfonyl)-2-methoxyaniline
SMILESCOc1c(N)cccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO3S/c1-17-13-11(14)8-5-9-12(13)18(15,16)10-6-3-2-4-7-10/h2-9H,14H2,1H3
InChIKeyGFZQDYBKXWZBFR-UHFFFAOYSA-N
XLogP2.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-methoxyaniline?
The IUPAC name of 3-(benzenesulfonyl)-2-methoxyaniline (CID 59675219) is 3-(benzenesulfonyl)-2-methoxyaniline.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methoxyaniline?
The canonical SMILES for 3-(benzenesulfonyl)-2-methoxyaniline is COc1c(N)cccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-methoxyaniline?
The InChIKey is GFZQDYBKXWZBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-17-13-11(14)8-5-9-12(13)18(15,16)10-6-3-2-4-7-10/h2-9H,14H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-methoxyaniline?
3-(benzenesulfonyl)-2-methoxyaniline has a molecular weight of 263.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methoxyaniline is sourced from PubChem (CID 59675219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).