5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid

C21H18FNO5S — CID 146146613

IUPAC5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)cc(S(=O)(=O)Nc2cc(Cc3ccccc3)ccc2O)cc1C(=O)O
InChIInChI=1S/C21H18FNO5S/c1-13-17(21(25)26)11-16(12-18(13)22)29(27,28)23-19-10-15(7-8-20(19)24)9-14-5-3-2-4-6-14/h2-8,10-12,23-24H,9H2,1H3,(H,25,26)
InChIKeyIFYHOUPRWZOMCJ-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.93
Rot. Bonds6

About 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid

5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid (PubChem CID 146146613) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
PubChem CID146146613
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)cc(S(=O)(=O)Nc2cc(Cc3ccccc3)ccc2O)cc1C(=O)O
InChIInChI=1S/C21H18FNO5S/c1-13-17(21(25)26)11-16(12-18(13)22)29(27,28)23-19-10-15(7-8-20(19)24)9-14-5-3-2-4-6-14/h2-8,10-12,23-24H,9H2,1H3,(H,25,26)
InChIKeyIFYHOUPRWZOMCJ-UHFFFAOYSA-N
XLogP3.93
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzyl-2-hydroxyphenyl)-4-cyclopentyloxybenzenesulfonamide
CID 146146612
2-hydroxy-5-[[4-(2-phenylethyl)phenyl]sulfamoyl]benzoic acid
CID 72695676
5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
CID 131962969
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031892
1-(5-benzyl-2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 63490073
4-(benzylsulfamoyl)-2-fluorobenzoic acid
CID 91441664
5-[(2-fluorophenyl)sulfamoyl]-2-iodobenzoic acid
CID 103962204
5-[(2-fluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812258
N-(5-chloro-2-hydroxyphenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 701142
3-fluoro-N-(2-hydroxy-5-methylphenyl)benzenesulfonamide
CID 54937318
N-(5-chloro-4-fluoro-2-hydroxyphenyl)benzenesulfonamide
CID 82720133

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid (CID 146146613) is 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid is Cc1c(F)cc(S(=O)(=O)Nc2cc(Cc3ccccc3)ccc2O)cc1C(=O)O.
What is the InChIKey of 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid?
The InChIKey is IFYHOUPRWZOMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-13-17(21(25)26)11-16(12-18(13)22)29(27,28)23-19-10-15(7-8-20(19)24)9-14-5-3-2-4-6-14/h2-8,10-12,23-24H,9H2,1H3,(H,25,26).
What are the key properties of 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid?
5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid has a molecular weight of 415.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 146146613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).