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

C21H14Cl2F2N4O3S — CID 71716262

IUPAC5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C21H14Cl2F2N4O3S/c1-29-17(6-7-27-29)14-8-12(22)2-4-18(14)32-19-10-16(25)20(9-15(19)23)33(30,31)28-21-5-3-13(24)11-26-21/h2-11H,1H3,(H,26,28)
InChIKeyPUINHTIQEGQFLQ-UHFFFAOYSA-N
MW511.34 g/mol
LogP5.66
Rot. Bonds6

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

5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 71716262) has the molecular formula C21H14Cl2F2N4O3S and a molecular weight of 511.34 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID71716262
Molecular FormulaC21H14Cl2F2N4O3S
Molecular Weight511.34 g/mol
Exact Mass510.01
IUPAC Name5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C21H14Cl2F2N4O3S/c1-29-17(6-7-27-29)14-8-12(22)2-4-18(14)32-19-10-16(25)20(9-15(19)23)33(30,31)28-21-5-3-13(24)11-26-21/h2-11H,1H3,(H,26,28)
InChIKeyPUINHTIQEGQFLQ-UHFFFAOYSA-N
XLogP5.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.34
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 71716262) is 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is PUINHTIQEGQFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F2N4O3S/c1-29-17(6-7-27-29)14-8-12(22)2-4-18(14)32-19-10-16(25)20(9-15(19)23)33(30,31)28-21-5-3-13(24)11-26-21/h2-11H,1H3,(H,26,28).
What are the key properties of 5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 511.34 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 71716262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).