4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H12ClN5O4S2 — CID 71717574

IUPAC4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1c(Cl)ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1-c1nnco1
InChIInChI=1S/C19H12ClN5O4S2/c1-11-14(20)3-5-16(17(11)18-24-23-10-28-18)29-15-4-2-13(8-12(15)9-21)31(26,27)25-19-22-6-7-30-19/h2-8,10H,1H3,(H,22,25)
InChIKeyWZEHTJYSKHAXDR-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.62
Rot. Bonds6

About 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71717574) has the molecular formula C19H12ClN5O4S2 and a molecular weight of 473.92 g/mol. Its IUPAC name is 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71717574
Molecular FormulaC19H12ClN5O4S2
Molecular Weight473.92 g/mol
Exact Mass473.00
IUPAC Name4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1c(Cl)ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1-c1nnco1
InChIInChI=1S/C19H12ClN5O4S2/c1-11-14(20)3-5-16(17(11)18-24-23-10-28-18)29-15-4-2-13(8-12(15)9-21)31(26,27)25-19-22-6-7-30-19/h2-8,10H,1H3,(H,22,25)
InChIKeyWZEHTJYSKHAXDR-UHFFFAOYSA-N
XLogP4.62
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71720541
3-cyano-4-[5-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718070
4-[4-chloro-2-(4-fluoro-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716840
4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71719850
3-cyano-4-[(6-phenyl-4-pyridin-4-yl-3-pyridinyl)oxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90099750
2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid
CID 71718193
3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718748
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid
CID 87277522
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71719390
5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71717497
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823937

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71717574) is 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1c(Cl)ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1-c1nnco1.
What is the InChIKey of 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WZEHTJYSKHAXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O4S2/c1-11-14(20)3-5-16(17(11)18-24-23-10-28-18)29-15-4-2-13(8-12(15)9-21)31(26,27)25-19-22-6-7-30-19/h2-8,10H,1H3,(H,22,25).
What are the key properties of 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 473.92 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71717574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).