4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H14BrN5O3S2 — CID 71720541

IUPAC4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C20H14BrN5O3S2/c1-26-17(6-7-24-26)16-11-14(21)2-4-19(16)29-18-5-3-15(10-13(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25)
InChIKeyPRPIINSRDSEJGY-UHFFFAOYSA-N
MW516.40 g/mol
LogP4.77
Rot. Bonds6

About 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71720541) has the molecular formula C20H14BrN5O3S2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71720541
Molecular FormulaC20H14BrN5O3S2
Molecular Weight516.40 g/mol
Exact Mass514.97
IUPAC Name4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C20H14BrN5O3S2/c1-26-17(6-7-24-26)16-11-14(21)2-4-19(16)29-18-5-3-15(10-13(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25)
InChIKeyPRPIINSRDSEJGY-UHFFFAOYSA-N
XLogP4.77
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71719390
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58042316
3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718748
4-[4-chloro-2-(4-fluoro-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716840
3-cyano-4-[2,4-dichloro-6-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717514
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
3-cyano-4-[(6-phenyl-4-pyridin-4-yl-3-pyridinyl)oxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90099750
4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71717574

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71720541) is 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N.
What is the InChIKey of 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is PRPIINSRDSEJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5O3S2/c1-26-17(6-7-24-26)16-11-14(21)2-4-19(16)29-18-5-3-15(10-13(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25).
What are the key properties of 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 516.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71720541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).