3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid

C10H10FN5O4S — CID 79177706

IUPAC3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)cc1F)c1nn[nH]n1
InChIInChI=1S/C10H10FN5O4S/c1-5(9-12-15-16-13-9)14-21(19,20)8-3-2-6(10(17)18)4-7(8)11/h2-5,14H,1H3,(H,17,18)(H,12,13,15,16)
InChIKeyXFVGQOKYHWWLEZ-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.08
Rot. Bonds5

About 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid

3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid (PubChem CID 79177706) has the molecular formula C10H10FN5O4S and a molecular weight of 315.29 g/mol. Its IUPAC name is 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid
PubChem CID79177706
Molecular FormulaC10H10FN5O4S
Molecular Weight315.29 g/mol
Exact Mass315.04
IUPAC Name3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)cc1F)c1nn[nH]n1
InChIInChI=1S/C10H10FN5O4S/c1-5(9-12-15-16-13-9)14-21(19,20)8-3-2-6(10(17)18)4-7(8)11/h2-5,14H,1H3,(H,17,18)(H,12,13,15,16)
InChIKeyXFVGQOKYHWWLEZ-UHFFFAOYSA-N
XLogP0.08
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-(methylaminomethyl)-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051400
5-(aminomethyl)-2-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051346
5-methyl-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 63329135
4-bromo-3-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 107650040
3-fluoro-4-[[(1S)-1-(furan-2-yl)ethyl]sulfamoyl]benzoic acid
CID 81390250
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348582
2-amino-5-bromo-4-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106491683
4-amino-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 55207573
5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 62158794
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
5-(aminomethyl)-2-chloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051320

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid (CID 79177706) is 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid is CC(NS(=O)(=O)c1ccc(C(=O)O)cc1F)c1nn[nH]n1.
What is the InChIKey of 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is XFVGQOKYHWWLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O4S/c1-5(9-12-15-16-13-9)14-21(19,20)8-3-2-6(10(17)18)4-7(8)11/h2-5,14H,1H3,(H,17,18)(H,12,13,15,16).
What are the key properties of 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid?
3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 315.29 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 79177706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).