2-(4-amino-3-sulfanylphenyl)benzenesulfonamide

C12H12N2O2S2 — CID 142012293

IUPAC2-(4-amino-3-sulfanylphenyl)benzenesulfonamide
SMILESNc1ccc(-c2ccccc2S(N)(=O)=O)cc1S
InChIInChI=1S/C12H12N2O2S2/c13-10-6-5-8(7-11(10)17)9-3-1-2-4-12(9)18(14,15)16/h1-7,17H,13H2,(H2,14,15,16)
InChIKeyJEXBXFIBGPVNKF-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.87
Rot. Bonds2

About 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide

2-(4-amino-3-sulfanylphenyl)benzenesulfonamide (PubChem CID 142012293) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(4-amino-3-sulfanylphenyl)benzenesulfonamide
PubChem CID142012293
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name2-(4-amino-3-sulfanylphenyl)benzenesulfonamide
SMILESNc1ccc(-c2ccccc2S(N)(=O)=O)cc1S
InChIInChI=1S/C12H12N2O2S2/c13-10-6-5-8(7-11(10)17)9-3-1-2-4-12(9)18(14,15)16/h1-7,17H,13H2,(H2,14,15,16)
InChIKeyJEXBXFIBGPVNKF-UHFFFAOYSA-N
XLogP1.87
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-naphthalen-1-ylbenzenethiol
CID 154132377
2-sulfanylbenzenesulfonamide
CID 11041532
2-amino-3-(2-sulfamoylphenyl)benzenesulfonamide
CID 142784698
2-[2-(4-fluorophenyl)phenyl]benzenesulfonamide
CID 23217342
2-amino-5-(4-aminophenyl)benzenethiol
CID 116994217
4-amino-6-phenylbenzene-1,3-disulfonamide
CID 21393685
4-(3-amino-4-fluorophenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyridine-3-carboxamide
CID 10183163
3-(2-aminophenyl)-2-cyanobenzenesulfonamide
CID 174596921
4-(2-chlorophenyl)-2-hydroxybenzenesulfonamide
CID 173126737
4-(2-aminophenyl)benzenesulfonamide
CID 18545753
2-[2-(2-chlorophenyl)phenyl]benzenesulfonamide
CID 175024723
5-amino-2-(4-aminophenyl)benzenesulfonamide
CID 102079717

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide?
The IUPAC name of 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide (CID 142012293) is 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide is Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1S.
What is the InChIKey of 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide?
The InChIKey is JEXBXFIBGPVNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c13-10-6-5-8(7-11(10)17)9-3-1-2-4-12(9)18(14,15)16/h1-7,17H,13H2,(H2,14,15,16).
What are the key properties of 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide?
2-(4-amino-3-sulfanylphenyl)benzenesulfonamide has a molecular weight of 280.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-sulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 142012293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).