4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C20H15ClN6O3S2 — CID 71719390

IUPAC4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1
InChIInChI=1S/C20H15ClN6O3S2/c1-12-24-25-20(31-12)26-32(28,29)15-4-6-18(13(9-15)11-22)30-19-5-3-14(21)10-16(19)17-7-8-23-27(17)2/h3-10H,1-2H3,(H,25,26)
InChIKeyXOIYXXACLPBNPZ-UHFFFAOYSA-N
MW486.97 g/mol
LogP4.37
Rot. Bonds6

About 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71719390) has the molecular formula C20H15ClN6O3S2 and a molecular weight of 486.97 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71719390
Molecular FormulaC20H15ClN6O3S2
Molecular Weight486.97 g/mol
Exact Mass486.03
IUPAC Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1
InChIInChI=1S/C20H15ClN6O3S2/c1-12-24-25-20(31-12)26-32(28,29)15-4-6-18(13(9-15)11-22)30-19-5-3-14(21)10-16(19)17-7-8-23-27(17)2/h3-10H,1-2H3,(H,25,26)
InChIKeyXOIYXXACLPBNPZ-UHFFFAOYSA-N
XLogP4.37
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71720541
3-cyano-4-[2,4-dichloro-6-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717514
3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyridazin-3-ylbenzenesulfonamide
CID 71719863
3-cyano-4-[5-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718070
[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-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 46841648
3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 71720484
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
4-[4-chloro-2-(4-fluoro-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716840
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
tert-butyl N-[[2-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methyl]-N-methylcarbamate
CID 87277520

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71719390) is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1.
What is the InChIKey of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is XOIYXXACLPBNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O3S2/c1-12-24-25-20(31-12)26-32(28,29)15-4-6-18(13(9-15)11-22)30-19-5-3-14(21)10-16(19)17-7-8-23-27(17)2/h3-10H,1-2H3,(H,25,26).
What are the key properties of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 486.97 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71719390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).