4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid

C13H21N3O4S — CID 102931253

IUPAC4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
SMILESCN(C)CCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-15(2)7-4-8-16(3)21(19,20)12-9-10(14)5-6-11(12)13(17)18/h5-6,9H,4,7-8,14H2,1-3H3,(H,17,18)
InChIKeyRSQLBYWHRBOHPR-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.54
Rot. Bonds7

About 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid

4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid (PubChem CID 102931253) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
PubChem CID102931253
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
SMILESCN(C)CCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-15(2)7-4-8-16(3)21(19,20)12-9-10(14)5-6-11(12)13(17)18/h5-6,9H,4,7-8,14H2,1-3H3,(H,17,18)
InChIKeyRSQLBYWHRBOHPR-UHFFFAOYSA-N
XLogP0.54
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570
4-amino-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930931
4-amino-2-[furan-2-ylmethyl(methyl)sulfamoyl]benzoic acid
CID 102930942
4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 102931046
4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 102930944
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
5-amino-2-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 65207033
methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
CID 102931695
6-amino-N-[3-(dimethylamino)propyl]-N-methyl-1H-indole-3-sulfonamide
CID 66000148

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid (CID 102931253) is 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid is CN(C)CCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid?
The InChIKey is RSQLBYWHRBOHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-15(2)7-4-8-16(3)21(19,20)12-9-10(14)5-6-11(12)13(17)18/h5-6,9H,4,7-8,14H2,1-3H3,(H,17,18).
What are the key properties of 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid?
4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 102931253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).