3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid

C16H16FNO5S — CID 56799726

IUPAC3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid
SMILESCOc1ccccc1N(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C16H16FNO5S/c1-10-12(17)8-11(16(19)20)9-15(10)24(21,22)18(2)13-6-4-5-7-14(13)23-3/h4-9H,1-3H3,(H,19,20)
InChIKeyZWPMJYKSKKXFBY-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.67
Rot. Bonds5

About 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid

3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid (PubChem CID 56799726) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid
PubChem CID56799726
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid
SMILESCOc1ccccc1N(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C16H16FNO5S/c1-10-12(17)8-11(16(19)20)9-15(10)24(21,22)18(2)13-6-4-5-7-14(13)23-3/h4-9H,1-3H3,(H,19,20)
InChIKeyZWPMJYKSKKXFBY-UHFFFAOYSA-N
XLogP2.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methoxyphenyl)-methylsulfamoyl]-2,4-dimethylbenzoic acid
CID 56797651
3-fluoro-5-(2-methoxyphenyl)-4-methylbenzoic acid
CID 176508630
3,4-dichloro-5-[(2-fluorophenyl)-methylsulfamoyl]benzoic acid
CID 154748258
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 56809084
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71941450
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
4-bromo-3-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
CID 103697417
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
2-[(2-fluorophenyl)sulfonyl-methylamino]benzoic acid
CID 16773334
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid (CID 56799726) is 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid is COc1ccccc1N(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid?
The InChIKey is ZWPMJYKSKKXFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5S/c1-10-12(17)8-11(16(19)20)9-15(10)24(21,22)18(2)13-6-4-5-7-14(13)23-3/h4-9H,1-3H3,(H,19,20).
What are the key properties of 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid?
3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid has a molecular weight of 353.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methoxyphenyl)-methylsulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 56799726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).