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

C10H15N3O6S2 — CID 102931171

IUPAC4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)NCCCS(N)(=O)=O)c1
InChIInChI=1S/C10H15N3O6S2/c11-7-2-3-8(10(14)15)9(6-7)21(18,19)13-4-1-5-20(12,16)17/h2-3,6,13H,1,4-5,11H2,(H,14,15)(H2,12,16,17)
InChIKeyWHSQVVHBOUAAET-UHFFFAOYSA-N
MW337.38 g/mol
LogP-1.08
Rot. Bonds7

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

4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid (PubChem CID 102931171) has the molecular formula C10H15N3O6S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid
PubChem CID102931171
Molecular FormulaC10H15N3O6S2
Molecular Weight337.38 g/mol
Exact Mass337.04
IUPAC Name4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)NCCCS(N)(=O)=O)c1
InChIInChI=1S/C10H15N3O6S2/c11-7-2-3-8(10(14)15)9(6-7)21(18,19)13-4-1-5-20(12,16)17/h2-3,6,13H,1,4-5,11H2,(H,14,15)(H2,12,16,17)
InChIKeyWHSQVVHBOUAAET-UHFFFAOYSA-N
XLogP-1.08
TPSA169.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methylsulfinylpropylsulfamoyl)benzoic acid
CID 102931661
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
4-amino-2-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930917
4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617
4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid
CID 102931784
4-amino-2-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 102931325
4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 102931085
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018
4-amino-2-(phenylsulfamoyl)benzoic acid
CID 102930725
4-amino-2-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]benzoic acid
CID 102930936
4-amino-2-(1-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 102930934
4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid
CID 102930866

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid?
The IUPAC name of 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid (CID 102931171) is 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid is Nc1ccc(C(=O)O)c(S(=O)(=O)NCCCS(N)(=O)=O)c1.
What is the InChIKey of 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid?
The InChIKey is WHSQVVHBOUAAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S2/c11-7-2-3-8(10(14)15)9(6-7)21(18,19)13-4-1-5-20(12,16)17/h2-3,6,13H,1,4-5,11H2,(H,14,15)(H2,12,16,17).
What are the key properties of 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid?
4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid has a molecular weight of 337.38 g/mol, XLogP of -1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 102931171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).