3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid

C13H20N2O4S — CID 63694828

IUPAC3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
SMILESCN(C)CCCN(C)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-14(2)8-5-9-15(3)20(18,19)12-7-4-6-11(10-12)13(16)17/h4,6-7,10H,5,8-9H2,1-3H3,(H,16,17)
InChIKeyXUPLFWJGODJFEW-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.96
Rot. Bonds7

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

3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid (PubChem CID 63694828) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
PubChem CID63694828
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
SMILESCN(C)CCCN(C)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-14(2)8-5-9-15(3)20(18,19)12-7-4-6-11(10-12)13(16)17/h4,6-7,10H,5,8-9H2,1-3H3,(H,16,17)
InChIKeyXUPLFWJGODJFEW-UHFFFAOYSA-N
XLogP0.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414
3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid
CID 61384560
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride
CID 114958336
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
3-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 60951771
3-acetyl-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384500
N-butyl-N-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109063489
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid
CID 14917015
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
CID 63694485

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid (CID 63694828) is 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid is CN(C)CCCN(C)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid?
The InChIKey is XUPLFWJGODJFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-14(2)8-5-9-15(3)20(18,19)12-7-4-6-11(10-12)13(16)17/h4,6-7,10H,5,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid?
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 63694828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).