4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid

C11H16N2O5S2 — CID 102931661

IUPAC4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCS(=O)CCCNS(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H16N2O5S2/c1-19(16)6-2-5-13-20(17,18)10-7-8(12)3-4-9(10)11(14)15/h3-4,7,13H,2,5-6,12H2,1H3,(H,14,15)
InChIKeyYOAIJHJDMQLLAI-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.01
Rot. Bonds7

About 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid

4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid (PubChem CID 102931661) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid
PubChem CID102931661
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCS(=O)CCCNS(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H16N2O5S2/c1-19(16)6-2-5-13-20(17,18)10-7-8(12)3-4-9(10)11(14)15/h3-4,7,13H,2,5-6,12H2,1H3,(H,14,15)
InChIKeyYOAIJHJDMQLLAI-UHFFFAOYSA-N
XLogP0.01
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.01
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'}

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Related Compounds

4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid
CID 102931171
4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid
CID 102931784
4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113479659
4-amino-2-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930917
4-amino-2-methyl-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113479654
4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617
4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 102931085
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
4-amino-2-(phenylsulfamoyl)benzoic acid
CID 102930725
4-amino-2-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]benzoic acid
CID 102930936
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid?
The IUPAC name of 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid (CID 102931661) is 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid is CS(=O)CCCNS(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid?
The InChIKey is YOAIJHJDMQLLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-19(16)6-2-5-13-20(17,18)10-7-8(12)3-4-9(10)11(14)15/h3-4,7,13H,2,5-6,12H2,1H3,(H,14,15).
What are the key properties of 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid?
4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 102931661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).