3,3'-Sulphonyldianiline

C12H12N2O2S — CID 11741

IUPAC3-(3-aminophenyl)sulfonylaniline
SMILESC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N
InChIInChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
InChIKeyLJGHYPLBDBRCRZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.00
Rot. Bonds2

About 3,3'-Sulphonyldianiline

3,3'-Sulphonyldianiline (PubChem CID 11741) has the molecular formula C12H12N2O2S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfonylaniline.

Molecular Properties

Compound Name3,3'-Sulphonyldianiline
PubChem CID11741
Molecular FormulaC12H12N2O2S
Molecular Weight248.30 g/mol
Exact Mass248.06
IUPAC Name3-(3-aminophenyl)sulfonylaniline
SMILESC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N
InChIInChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
InChIKeyLJGHYPLBDBRCRZ-UHFFFAOYSA-N
XLogP1.00
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity322

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dapsone
CID 2955
4,4'-Thiodianiline
CID 8765
Benzenesulfonamide, 3-amino-
CID 7377
Sulfabenz
CID 31390
3-Aminobenzenesulfonic acid
CID 8474
Benzenesulfonamide, 3-amino-N-phenyl-
CID 66454
Benzene, 1,1'-sulfonylbis(3-nitro-
CID 71050
Benzenamine, 2-(phenylsulfonyl)-
CID 77956
Dapsone hydroxylamine
CID 65387
2-(Phenylthio)aniline
CID 365393
4-(Methylsulfonyl)aniline
CID 79617
4-Fluoro-N-phenylbenzenesulfonamide
CID 67559

Frequently Asked Questions

What is the IUPAC name of 3,3'-Sulphonyldianiline?
The IUPAC name of 3,3'-Sulphonyldianiline (CID 11741) is 3-(3-aminophenyl)sulfonylaniline.
What is the SMILES notation for 3,3'-Sulphonyldianiline?
The canonical SMILES for 3,3'-Sulphonyldianiline is C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N.
What is the InChIKey of 3,3'-Sulphonyldianiline?
The InChIKey is LJGHYPLBDBRCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2.
What are the key properties of 3,3'-Sulphonyldianiline?
3,3'-Sulphonyldianiline has a molecular weight of 248.30 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'-Sulphonyldianiline is sourced from PubChem (CID 11741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).