3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid

C13H20N2O4S — CID 43351250

IUPAC3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
SMILESCCCCN(C)S(=O)(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H20N2O4S/c1-4-5-8-15(3)20(18,19)14-12-9-11(13(16)17)7-6-10(12)2/h6-7,9,14H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyGOXADIIYOLVIQF-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.08
Rot. Bonds7

About 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid

3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid (PubChem CID 43351250) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
PubChem CID43351250
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
SMILESCCCCN(C)S(=O)(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H20N2O4S/c1-4-5-8-15(3)20(18,19)14-12-9-11(13(16)17)7-6-10(12)2/h6-7,9,14H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyGOXADIIYOLVIQF-UHFFFAOYSA-N
XLogP2.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid
CID 63742420
3-(dimethylsulfamoylamino)-4-methylbenzoic acid
CID 28788003
3-[[butyl(methyl)sulfamoyl]amino]thiophene-2-carboxylic acid
CID 43443054
2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid
CID 43351263
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
4-(dimethylsulfamoylamino)-3-methylbenzoic acid
CID 28787969
2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997398
2-bromo-5-[[butyl(methyl)sulfamoyl]amino]benzoic acid
CID 115296004
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
3-(methanesulfonamido)-4-methyl-N,N-dipropylbenzamide
CID 134062114
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 20931169

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid (CID 43351250) is 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid is CCCCN(C)S(=O)(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid?
The InChIKey is GOXADIIYOLVIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-5-8-15(3)20(18,19)14-12-9-11(13(16)17)7-6-10(12)2/h6-7,9,14H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid?
3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 43351250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).