3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid

C12H16N2O4S2 — CID 106425421

IUPAC3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
SMILESC=CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H16N2O4S2/c1-2-6-19-7-5-14-20(17,18)11-4-3-9(12(15)16)8-10(11)13/h2-4,8,14H,1,5-7,13H2,(H,15,16)
InChIKeyGFZIUXGOJRRQFD-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.16
Rot. Bonds8

About 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid

3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 106425421) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
PubChem CID106425421
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
SMILESC=CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H16N2O4S2/c1-2-6-19-7-5-14-20(17,18)11-4-3-9(12(15)16)8-10(11)13/h2-4,8,14H,1,5-7,13H2,(H,15,16)
InChIKeyGFZIUXGOJRRQFD-UHFFFAOYSA-N
XLogP1.16
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426830
2-amino-4,5-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425500
3-fluoro-4-methyl-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426857
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981
3-amino-2,5-diethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425499
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 81466367
3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride
CID 106428409
5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide
CID 106425405
4-amino-2,6-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425511

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid (CID 106425421) is 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid is C=CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is GFZIUXGOJRRQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-2-6-19-7-5-14-20(17,18)11-4-3-9(12(15)16)8-10(11)13/h2-4,8,14H,1,5-7,13H2,(H,15,16).
What are the key properties of 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 316.40 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106425421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).