3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid

C11H11FN2O4S — CID 62668422

IUPAC3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
SMILESCC(C#N)CNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H11FN2O4S/c1-7(5-13)6-14-19(17,18)10-4-8(11(15)16)2-3-9(10)12/h2-4,7,14H,6H2,1H3,(H,15,16)
InChIKeyXZKLFYOXXUQTBY-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.96
Rot. Bonds5

About 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid

3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid (PubChem CID 62668422) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
PubChem CID62668422
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
SMILESCC(C#N)CNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H11FN2O4S/c1-7(5-13)6-14-19(17,18)10-4-8(11(15)16)2-3-9(10)12/h2-4,7,14H,6H2,1H3,(H,15,16)
InChIKeyXZKLFYOXXUQTBY-UHFFFAOYSA-N
XLogP0.96
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-fluorobenzoic acid
CID 106168366
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43084932
4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 61067117
N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide
CID 71983613
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
CID 62668420
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid (CID 62668422) is 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid is CC(C#N)CNS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid?
The InChIKey is XZKLFYOXXUQTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c1-7(5-13)6-14-19(17,18)10-4-8(11(15)16)2-3-9(10)12/h2-4,7,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid?
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid is sourced from PubChem (CID 62668422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).