5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid

C13H19FN2O4S — CID 63693254

IUPAC5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H19FN2O4S/c1-15(2)7-4-8-16(3)21(19,20)10-5-6-12(14)11(9-10)13(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyXXBIOXAAVOBCSR-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.10
Rot. Bonds7

About 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid

5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid (PubChem CID 63693254) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
PubChem CID63693254
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H19FN2O4S/c1-15(2)7-4-8-16(3)21(19,20)10-5-6-12(14)11(9-10)13(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyXXBIOXAAVOBCSR-UHFFFAOYSA-N
XLogP1.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983001
4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 102931253
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
CID 63694485
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride
CID 114958336
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654962
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
5-[2-hydroxyethyl(methyl)sulfamoyl]-2-iodobenzoic acid
CID 103962355
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid (CID 63693254) is 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid is CN(C)CCCN(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid?
The InChIKey is XXBIOXAAVOBCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-15(2)7-4-8-16(3)21(19,20)10-5-6-12(14)11(9-10)13(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid?
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 63693254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).