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

C19H11ClF4N4O3S2 — CID 71717478

IUPAC5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F
InChIInChI=1S/C19H11ClF4N4O3S2/c20-13-4-17(33(29,30)28-18-8-32-9-25-18)14(21)5-16(13)31-15-2-1-11(19(22,23)24)3-12(15)10-6-26-27-7-10/h1-9,28H,(H,26,27)
InChIKeyGGTDAPQKOFUQQJ-UHFFFAOYSA-N
MW518.90 g/mol
LogP5.94
Rot. Bonds6

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

5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71717478) has the molecular formula C19H11ClF4N4O3S2 and a molecular weight of 518.90 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71717478
Molecular FormulaC19H11ClF4N4O3S2
Molecular Weight518.90 g/mol
Exact Mass517.99
IUPAC Name5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F
InChIInChI=1S/C19H11ClF4N4O3S2/c20-13-4-17(33(29,30)28-18-8-32-9-25-18)14(21)5-16(13)31-15-2-1-11(19(22,23)24)3-12(15)10-6-26-27-7-10/h1-9,28H,(H,26,27)
InChIKeyGGTDAPQKOFUQQJ-UHFFFAOYSA-N
XLogP5.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.90
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71717478) is 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is GGTDAPQKOFUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N4O3S2/c20-13-4-17(33(29,30)28-18-8-32-9-25-18)14(21)5-16(13)31-15-2-1-11(19(22,23)24)3-12(15)10-6-26-27-7-10/h1-9,28H,(H,26,27).
What are the key properties of 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 518.90 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71717478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).