2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid

C12H17FN2O4S — CID 43351263

IUPAC2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid
SMILESCCCCN(C)S(=O)(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H17FN2O4S/c1-3-4-7-15(2)20(18,19)14-11-6-5-9(13)8-10(11)12(16)17/h5-6,8,14H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyBZRRYSQHIJVDTC-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.91
Rot. Bonds7

About 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid

2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid (PubChem CID 43351263) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid
PubChem CID43351263
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid
SMILESCCCCN(C)S(=O)(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H17FN2O4S/c1-3-4-7-15(2)20(18,19)14-11-6-5-9(13)8-10(11)12(16)17/h5-6,8,14H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyBZRRYSQHIJVDTC-UHFFFAOYSA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[butyl(methyl)sulfamoyl]amino]thiophene-2-carboxylic acid
CID 43443054
3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
CID 43351250
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
3,5-dibromo-2-[[butyl(methyl)sulfamoyl]amino]benzoic acid
CID 63111857
2-bromo-5-[[butyl(methyl)sulfamoyl]amino]benzoic acid
CID 115296004
5-fluoro-2-(2-methylpropylsulfamoylamino)benzoic acid
CID 114814357
2-[2-[[butyl(methyl)sulfamoyl]amino]phenyl]acetic acid
CID 62535155
2-fluoro-4-methyl-6-[[methyl(propyl)sulfamoyl]amino]benzoic acid
CID 154740202
3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid
CID 63742420
2-[[butyl(cyclopropyl)carbamoyl]amino]-5-fluorobenzoic acid
CID 61443329
5-fluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 54530763
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814358

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid (CID 43351263) is 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid is CCCCN(C)S(=O)(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid?
The InChIKey is BZRRYSQHIJVDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-3-4-7-15(2)20(18,19)14-11-6-5-9(13)8-10(11)12(16)17/h5-6,8,14H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid?
2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid has a molecular weight of 304.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 43351263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).