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

C21H15ClF2N4O3S — CID 71717573

IUPAC4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1F
InChIInChI=1S/C21H15ClF2N4O3S/c1-28-18(8-9-26-28)16-10-13(22)2-5-19(16)31-20-6-4-15(11-17(20)24)32(29,30)27-21-7-3-14(23)12-25-21/h2-12H,1H3,(H,25,27)
InChIKeyWRGVMOVHBYBGED-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.01
Rot. Bonds6

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

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 71717573) has the molecular formula C21H15ClF2N4O3S and a molecular weight of 476.89 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID71717573
Molecular FormulaC21H15ClF2N4O3S
Molecular Weight476.89 g/mol
Exact Mass476.05
IUPAC Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1F
InChIInChI=1S/C21H15ClF2N4O3S/c1-28-18(8-9-26-28)16-10-13(22)2-5-19(16)31-20-6-4-15(11-17(20)24)32(29,30)27-21-7-3-14(23)12-25-21/h2-12H,1H3,(H,25,27)
InChIKeyWRGVMOVHBYBGED-UHFFFAOYSA-N
XLogP5.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 71717573) is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1F.
What is the InChIKey of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is WRGVMOVHBYBGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O3S/c1-28-18(8-9-26-28)16-10-13(22)2-5-19(16)31-20-6-4-15(11-17(20)24)32(29,30)27-21-7-3-14(23)12-25-21/h2-12H,1H3,(H,25,27).
What are the key properties of 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 476.89 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 71717573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).