3-amino-5-sulfamoyl-4-sulfanylbenzoic acid

C7H8N2O4S2 — CID 21497817

IUPAC3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)cc(S(N)(=O)=O)c1S
InChIInChI=1S/C7H8N2O4S2/c8-4-1-3(7(10)11)2-5(6(4)14)15(9,12)13/h1-2,14H,8H2,(H,10,11)(H2,9,12,13)
InChIKeyNTUGPTGIXOKARH-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.10
Rot. Bonds2

About 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid

3-amino-5-sulfamoyl-4-sulfanylbenzoic acid (PubChem CID 21497817) has the molecular formula C7H8N2O4S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
PubChem CID21497817
Molecular FormulaC7H8N2O4S2
Molecular Weight248.28 g/mol
Exact Mass247.99
IUPAC Name3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)cc(S(N)(=O)=O)c1S
InChIInChI=1S/C7H8N2O4S2/c8-4-1-3(7(10)11)2-5(6(4)14)15(9,12)13/h1-2,14H,8H2,(H,10,11)(H2,9,12,13)
InChIKeyNTUGPTGIXOKARH-UHFFFAOYSA-N
XLogP-0.10
TPSA123.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.10
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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Related Compounds

4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873
3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid
CID 3055090
3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide
CID 21497835
3-amino-5-bromo-4-tert-butylbenzoic acid
CID 11959016
2-amino-5-chloro-4-sulfamoylbenzoic acid
CID 163729654
3-chloro-4-sulfamoylbenzoic acid
CID 47003139
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
CID 66729272
8-sulfamoylquinoline-6-carboxylic acid
CID 50989782
4-amino-3,5-dihydroxybenzoic acid
CID 51346171
3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
CID 159284006
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
3-amino-5-bromo-4-fluorobenzoic acid
CID 74891884

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid?
The IUPAC name of 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid (CID 21497817) is 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid.
What is the SMILES notation for 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid?
The canonical SMILES for 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid is Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1S.
What is the InChIKey of 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid?
The InChIKey is NTUGPTGIXOKARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S2/c8-4-1-3(7(10)11)2-5(6(4)14)15(9,12)13/h1-2,14H,8H2,(H,10,11)(H2,9,12,13).
What are the key properties of 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid?
3-amino-5-sulfamoyl-4-sulfanylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of -0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid is sourced from PubChem (CID 21497817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).