4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid

C12H19N3O4S — CID 102931085

IUPAC4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
SMILESCC(CNS(=O)(=O)c1cc(N)ccc1C(=O)O)N(C)C
InChIInChI=1S/C12H19N3O4S/c1-8(15(2)3)7-14-20(18,19)11-6-9(13)4-5-10(11)12(16)17/h4-6,8,14H,7,13H2,1-3H3,(H,16,17)
InChIKeyPVYUYIJIGHVVPR-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.20
Rot. Bonds6

About 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid

4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid (PubChem CID 102931085) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
PubChem CID102931085
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
SMILESCC(CNS(=O)(=O)c1cc(N)ccc1C(=O)O)N(C)C
InChIInChI=1S/C12H19N3O4S/c1-8(15(2)3)7-14-20(18,19)11-6-9(13)4-5-10(11)12(16)17/h4-6,8,14H,7,13H2,1-3H3,(H,16,17)
InChIKeyPVYUYIJIGHVVPR-UHFFFAOYSA-N
XLogP0.20
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 60748903
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
4-amino-2-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930917
4-amino-2-(1-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 102930934
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617
4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid
CID 102931171
4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid
CID 102931661
4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348020
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-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid (CID 102931085) is 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid is CC(CNS(=O)(=O)c1cc(N)ccc1C(=O)O)N(C)C.
What is the InChIKey of 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid?
The InChIKey is PVYUYIJIGHVVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8(15(2)3)7-14-20(18,19)11-6-9(13)4-5-10(11)12(16)17/h4-6,8,14H,7,13H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid?
4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid is sourced from PubChem (CID 102931085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).