3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid

C13H12N2O4S2 — CID 91272451

IUPAC3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid
SMILESNc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(S)cc1
InChIInChI=1S/C13H12N2O4S2/c14-11-3-1-2-10(13(16)17)12(11)15-21(18,19)9-6-4-8(20)5-7-9/h1-7,15,20H,14H2,(H,16,17)
InChIKeyQOHAJNSPAPUINM-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.06
Rot. Bonds4

About 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid

3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid (PubChem CID 91272451) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid
PubChem CID91272451
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid
SMILESNc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(S)cc1
InChIInChI=1S/C13H12N2O4S2/c14-11-3-1-2-10(13(16)17)12(11)15-21(18,19)9-6-4-8(20)5-7-9/h1-7,15,20H,14H2,(H,16,17)
InChIKeyQOHAJNSPAPUINM-UHFFFAOYSA-N
XLogP2.06
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid (CID 91272451) is 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid is Nc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(S)cc1.
What is the InChIKey of 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid?
The InChIKey is QOHAJNSPAPUINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c14-11-3-1-2-10(13(16)17)12(11)15-21(18,19)9-6-4-8(20)5-7-9/h1-7,15,20H,14H2,(H,16,17).
What are the key properties of 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid?
3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 91272451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).