2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid

C18H15ClFN3O6S2 — CID 156703283

IUPAC2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(C(=O)O)cc2F)c(OC)c1
InChIInChI=1S/C18H15ClFN3O6S2/c1-28-11-4-3-10(15(5-11)29-2)8-23(18-21-9-22-30-18)31(26,27)16-7-13(19)12(17(24)25)6-14(16)20/h3-7,9H,8H2,1-2H3,(H,24,25)
InChIKeyZWWUNYZLUCJGNK-UHFFFAOYSA-N
MW487.92 g/mol
LogP3.44
Rot. Bonds8

About 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid

2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid (PubChem CID 156703283) has the molecular formula C18H15ClFN3O6S2 and a molecular weight of 487.92 g/mol. Its IUPAC name is 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
PubChem CID156703283
Molecular FormulaC18H15ClFN3O6S2
Molecular Weight487.92 g/mol
Exact Mass487.01
IUPAC Name2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(C(=O)O)cc2F)c(OC)c1
InChIInChI=1S/C18H15ClFN3O6S2/c1-28-11-4-3-10(15(5-11)29-2)8-23(18-21-9-22-30-18)31(26,27)16-7-13(19)12(17(24)25)6-14(16)20/h3-7,9H,8H2,1-2H3,(H,24,25)
InChIKeyZWWUNYZLUCJGNK-UHFFFAOYSA-N
XLogP3.44
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146629958
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
2,4,5-trifluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 67966730
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 118109227
tert-butyl N-[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129258062
4-(bromomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284123
tert-butyl (2S)-2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
CID 129251646
ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 118342844
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate
CID 135284311
tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate
CID 162425766
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid?
The IUPAC name of 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid (CID 156703283) is 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(C(=O)O)cc2F)c(OC)c1.
What is the InChIKey of 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid?
The InChIKey is ZWWUNYZLUCJGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O6S2/c1-28-11-4-3-10(15(5-11)29-2)8-23(18-21-9-22-30-18)31(26,27)16-7-13(19)12(17(24)25)6-14(16)20/h3-7,9H,8H2,1-2H3,(H,24,25).
What are the key properties of 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid?
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid has a molecular weight of 487.92 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid is sourced from PubChem (CID 156703283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).