4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide

C19H11Cl2N5O3S2 — CID 46840817

IUPAC4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIInChI=1S/C19H11Cl2N5O3S2/c20-13-1-3-17(15(6-13)12-8-24-25-9-12)29-16-4-2-14(5-11(16)7-22)31(27,28)26-19-23-10-18(21)30-19/h1-6,8-10H,(H,23,26)(H,24,25)
InChIKeyUEHMSISIGNTDEM-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.30
Rot. Bonds6

About 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide

4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide (PubChem CID 46840817) has the molecular formula C19H11Cl2N5O3S2 and a molecular weight of 492.37 g/mol. Its IUPAC name is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
PubChem CID46840817
Molecular FormulaC19H11Cl2N5O3S2
Molecular Weight492.37 g/mol
Exact Mass490.97
IUPAC Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIInChI=1S/C19H11Cl2N5O3S2/c20-13-1-3-17(15(6-13)12-8-24-25-9-12)29-16-4-2-14(5-11(16)7-22)31(27,28)26-19-23-10-18(21)30-19/h1-6,8-10H,(H,23,26)(H,24,25)
InChIKeyUEHMSISIGNTDEM-UHFFFAOYSA-N
XLogP5.30
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.30
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]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide (CID 46840817) is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1.
What is the InChIKey of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?
The InChIKey is UEHMSISIGNTDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5O3S2/c20-13-1-3-17(15(6-13)12-8-24-25-9-12)29-16-4-2-14(5-11(16)7-22)31(27,28)26-19-23-10-18(21)30-19/h1-6,8-10H,(H,23,26)(H,24,25).
What are the key properties of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?
4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide has a molecular weight of 492.37 g/mol, XLogP of 5.30, 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]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide is sourced from PubChem (CID 46840817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).