4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid

C19H17FN2O6S2 — CID 68535595

IUPAC4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(C(=O)O)cc2F)c(OC)c1
InChIInChI=1S/C19H17FN2O6S2/c1-27-14-5-3-13(16(10-14)28-2)11-22(19-21-7-8-29-19)30(25,26)17-6-4-12(18(23)24)9-15(17)20/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyXKYQXOBPYWCFAV-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.39
Rot. Bonds8

About 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid

4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 68535595) has the molecular formula C19H17FN2O6S2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID68535595
Molecular FormulaC19H17FN2O6S2
Molecular Weight452.49 g/mol
Exact Mass452.05
IUPAC Name4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(C(=O)O)cc2F)c(OC)c1
InChIInChI=1S/C19H17FN2O6S2/c1-27-14-5-3-13(16(10-14)28-2)11-22(19-21-7-8-29-19)30(25,26)17-6-4-12(18(23)24)9-15(17)20/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyXKYQXOBPYWCFAV-UHFFFAOYSA-N
XLogP3.39
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium
CID 145483632
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586604
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl(methyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118112292
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 140862797
4-[[(R)-amino-(2-chlorophenyl)methyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602327
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429706
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585662
4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109109
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
CID 135325441

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid (CID 68535595) is 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid is COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(C(=O)O)cc2F)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is XKYQXOBPYWCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O6S2/c1-27-14-5-3-13(16(10-14)28-2)11-22(19-21-7-8-29-19)30(25,26)17-6-4-12(18(23)24)9-15(17)20/h3-10H,11H2,1-2H3,(H,23,24).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid?
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 452.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 68535595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).