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

C17H15ClFN3O4S2 — CID 59436534

IUPAC3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(Cl)c2)c(OC)c1
InChIInChI=1S/C17H15ClFN3O4S2/c1-25-12-4-3-11(16(7-12)26-2)9-22(17-20-10-21-27-17)28(23,24)13-5-6-15(19)14(18)8-13/h3-8,10H,9H2,1-2H3
InChIKeyMXVMPODYARUQFZ-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.74
Rot. Bonds7

About 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 59436534) has the molecular formula C17H15ClFN3O4S2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID59436534
Molecular FormulaC17H15ClFN3O4S2
Molecular Weight443.91 g/mol
Exact Mass443.02
IUPAC Name3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(Cl)c2)c(OC)c1
InChIInChI=1S/C17H15ClFN3O4S2/c1-25-12-4-3-11(16(7-12)26-2)9-22(17-20-10-21-27-17)28(23,24)13-5-6-15(19)14(18)8-13/h3-8,10H,9H2,1-2H3
InChIKeyMXVMPODYARUQFZ-UHFFFAOYSA-N
XLogP3.74
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate
CID 135284311
4-(bromomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284123
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145405866
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284004
2,4,5-trifluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 67966730
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135352114
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135352073
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285413
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene
CID 145285412
N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 162605247

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 59436534) is 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(Cl)c2)c(OC)c1.
What is the InChIKey of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is MXVMPODYARUQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O4S2/c1-25-12-4-3-11(16(7-12)26-2)9-22(17-20-10-21-27-17)28(23,24)13-5-6-15(19)14(18)8-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 443.91 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 59436534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).