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

C19H13Cl2FN4O3S2 — CID 71716265

IUPAC5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C19H13Cl2FN4O3S2/c1-26-15(4-5-24-26)12-8-11(20)2-3-16(12)29-17-10-14(22)18(9-13(17)21)31(27,28)25-19-23-6-7-30-19/h2-10H,1H3,(H,23,25)
InChIKeyKXGHTUJNNYAWKI-UHFFFAOYSA-N
MW499.38 g/mol
LogP5.58
Rot. Bonds6

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

5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716265) has the molecular formula C19H13Cl2FN4O3S2 and a molecular weight of 499.38 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716265
Molecular FormulaC19H13Cl2FN4O3S2
Molecular Weight499.38 g/mol
Exact Mass497.98
IUPAC Name5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C19H13Cl2FN4O3S2/c1-26-15(4-5-24-26)12-8-11(20)2-3-16(12)29-17-10-14(22)18(9-13(17)21)31(27,28)25-19-23-6-7-30-19/h2-10H,1H3,(H,23,25)
InChIKeyKXGHTUJNNYAWKI-UHFFFAOYSA-N
XLogP5.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716265) is 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is KXGHTUJNNYAWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN4O3S2/c1-26-15(4-5-24-26)12-8-11(20)2-3-16(12)29-17-10-14(22)18(9-13(17)21)31(27,28)25-19-23-6-7-30-19/h2-10H,1H3,(H,23,25).
What are the key properties of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 499.38 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).