5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C18H17ClFN3O4S2 — CID 146629958

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(F)cc2C)c(OC)c1
InChIInChI=1S/C18H17ClFN3O4S2/c1-11-6-15(20)14(19)8-17(11)29(24,25)23(18-21-10-22-28-18)9-12-4-5-13(26-2)7-16(12)27-3/h4-8,10H,9H2,1-3H3
InChIKeyIYBWYIJNONRFRD-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.05
Rot. Bonds7

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 146629958) has the molecular formula C18H17ClFN3O4S2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID146629958
Molecular FormulaC18H17ClFN3O4S2
Molecular Weight457.94 g/mol
Exact Mass457.03
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(F)cc2C)c(OC)c1
InChIInChI=1S/C18H17ClFN3O4S2/c1-11-6-15(20)14(19)8-17(11)29(24,25)23(18-21-10-22-28-18)9-12-4-5-13(26-2)7-16(12)27-3/h4-8,10H,9H2,1-3H3
InChIKeyIYBWYIJNONRFRD-UHFFFAOYSA-N
XLogP4.05
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
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
4-(bromomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284123
[(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid
CID 146630067
[7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid
CID 146630068
1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate
CID 135284311
ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 118342844
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide
CID 123782861
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 146629958) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(F)cc2C)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is IYBWYIJNONRFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S2/c1-11-6-15(20)14(19)8-17(11)29(24,25)23(18-21-10-22-28-18)9-12-4-5-13(26-2)7-16(12)27-3/h4-8,10H,9H2,1-3H3.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 457.94 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 146629958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).