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

C19H12ClN5O3S2 — CID 46840813

IUPAC4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIInChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)
InChIKeyXPZRWGQUAVWXIG-UHFFFAOYSA-N
MW457.92 g/mol
LogP4.65
Rot. Bonds6

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

4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 46840813) has the molecular formula C19H12ClN5O3S2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID46840813
Molecular FormulaC19H12ClN5O3S2
Molecular Weight457.92 g/mol
Exact Mass457.01
IUPAC Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIInChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)
InChIKeyXPZRWGQUAVWXIG-UHFFFAOYSA-N
XLogP4.65
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 46840813) is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1.
What is the InChIKey of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XPZRWGQUAVWXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24).
What are the key properties of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 457.92 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 46840813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).