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

C20H17FN4O3S2 — CID 71717408

IUPAC3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2[nH]ncc2C)c1
InChIInChI=1S/C20H17FN4O3S2/c1-12-3-5-17(15(9-12)19-13(2)11-23-24-19)28-18-6-4-14(10-16(18)21)30(26,27)25-20-22-7-8-29-20/h3-11H,1-2H3,(H,22,25)(H,23,24)
InChIKeyXQFRCRSYDPGSLY-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.88
Rot. Bonds6

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

3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71717408) has the molecular formula C20H17FN4O3S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71717408
Molecular FormulaC20H17FN4O3S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC Name3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2[nH]ncc2C)c1
InChIInChI=1S/C20H17FN4O3S2/c1-12-3-5-17(15(9-12)19-13(2)11-23-24-19)28-18-6-4-14(10-16(18)21)30(26,27)25-20-22-7-8-29-20/h3-11H,1-2H3,(H,22,25)(H,23,24)
InChIKeyXQFRCRSYDPGSLY-UHFFFAOYSA-N
XLogP4.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71717408) is 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2[nH]ncc2C)c1.
What is the InChIKey of 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XQFRCRSYDPGSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S2/c1-12-3-5-17(15(9-12)19-13(2)11-23-24-19)28-18-6-4-14(10-16(18)21)30(26,27)25-20-22-7-8-29-20/h3-11H,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-methyl-2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71717408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).