N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide

C20H12ClF2N5O3S2 — CID 71717404

IUPACN-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide
SMILESCn1nccc1-c1cc(C#N)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F
InChIInChI=1S/C20H12ClF2N5O3S2/c1-28-15(4-5-26-28)12-6-11(9-24)2-3-16(12)31-17-7-14(23)18(8-13(17)22)33(29,30)27-20-25-10-19(21)32-20/h2-8,10H,1H3,(H,25,27)
InChIKeyFHGASIFIHAASGH-UHFFFAOYSA-N
MW507.93 g/mol
LogP4.94
Rot. Bonds6

About N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide

N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide (PubChem CID 71717404) has the molecular formula C20H12ClF2N5O3S2 and a molecular weight of 507.93 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide
PubChem CID71717404
Molecular FormulaC20H12ClF2N5O3S2
Molecular Weight507.93 g/mol
Exact Mass507.00
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide
SMILESCn1nccc1-c1cc(C#N)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F
InChIInChI=1S/C20H12ClF2N5O3S2/c1-28-15(4-5-26-28)12-6-11(9-24)2-3-16(12)31-17-7-14(23)18(8-13(17)22)33(29,30)27-20-25-10-19(21)32-20/h2-8,10H,1H3,(H,25,27)
InChIKeyFHGASIFIHAASGH-UHFFFAOYSA-N
XLogP4.94
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide (CID 71717404) is N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide is Cn1nccc1-c1cc(C#N)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide?
The InChIKey is FHGASIFIHAASGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N5O3S2/c1-28-15(4-5-26-28)12-6-11(9-24)2-3-16(12)31-17-7-14(23)18(8-13(17)22)33(29,30)27-20-25-10-19(21)32-20/h2-8,10H,1H3,(H,25,27).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide?
N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide has a molecular weight of 507.93 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-4-[4-cyano-2-(2-methylpyrazol-3-yl)phenoxy]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 71717404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).