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

C19H13ClF2N4O3S2 — CID 71718614

IUPAC4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1ncc(F)c1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C19H13ClF2N4O3S2/c1-26-18(15(22)10-24-26)13-8-11(20)2-4-16(13)29-17-5-3-12(9-14(17)21)31(27,28)25-19-23-6-7-30-19/h2-10H,1H3,(H,23,25)
InChIKeyGFZFHFHGIIKHSS-UHFFFAOYSA-N
MW482.92 g/mol
LogP5.07
Rot. Bonds6

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

4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718614) has the molecular formula C19H13ClF2N4O3S2 and a molecular weight of 482.92 g/mol. Its IUPAC name is 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718614
Molecular FormulaC19H13ClF2N4O3S2
Molecular Weight482.92 g/mol
Exact Mass482.01
IUPAC Name4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1ncc(F)c1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C19H13ClF2N4O3S2/c1-26-18(15(22)10-24-26)13-8-11(20)2-4-16(13)29-17-5-3-12(9-14(17)21)31(27,28)25-19-23-6-7-30-19/h2-10H,1H3,(H,23,25)
InChIKeyGFZFHFHGIIKHSS-UHFFFAOYSA-N
XLogP5.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71718614) is 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cn1ncc(F)c1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F.
What is the InChIKey of 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is GFZFHFHGIIKHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O3S2/c1-26-18(15(22)10-24-26)13-8-11(20)2-4-16(13)29-17-5-3-12(9-14(17)21)31(27,28)25-19-23-6-7-30-19/h2-10H,1H3,(H,23,25).
What are the key properties of 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 482.92 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(4-fluoro-1-methylpyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).