3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid

C16H14FNO4S — CID 146130073

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(F)c(S(=O)(=O)NC2Cc3ccccc32)c1
InChIInChI=1S/C16H14FNO4S/c1-9-6-12(16(19)20)15(17)14(7-9)23(21,22)18-13-8-10-4-2-3-5-11(10)13/h2-7,13,18H,8H2,1H3,(H,19,20)
InChIKeyQEEYCBXUTGYIFY-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.41
Rot. Bonds4

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid (PubChem CID 146130073) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid
PubChem CID146130073
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(F)c(S(=O)(=O)NC2Cc3ccccc32)c1
InChIInChI=1S/C16H14FNO4S/c1-9-6-12(16(19)20)15(17)14(7-9)23(21,22)18-13-8-10-4-2-3-5-11(10)13/h2-7,13,18H,8H2,1H3,(H,19,20)
InChIKeyQEEYCBXUTGYIFY-UHFFFAOYSA-N
XLogP2.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromophenyl)sulfamoyl]-2-fluoro-5-methylbenzoic acid
CID 71910575
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanesulfonamide
CID 130687139
N-(2,3-dihydro-1H-inden-1-yl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 55598185
2-fluoro-5-methyl-3-[[1-(oxan-4-yl)pyrazol-3-yl]sulfamoyl]benzoic acid
CID 138032173
4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid
CID 166253767
2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid
CID 99822253
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetamide
CID 2753031
2-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 3325789
2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
CID 103825572
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 129403673
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N'-(2-fluoro-3-methylphenyl)oxamide
CID 167902931
N-(2,3-dihydro-1H-inden-1-yl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 17487417

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid (CID 146130073) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid is Cc1cc(C(=O)O)c(F)c(S(=O)(=O)NC2Cc3ccccc32)c1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid?
The InChIKey is QEEYCBXUTGYIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-9-6-12(16(19)20)15(17)14(7-9)23(21,22)18-13-8-10-4-2-3-5-11(10)13/h2-7,13,18H,8H2,1H3,(H,19,20).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylsulfamoyl)-2-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 146130073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).