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

C20H17FN4O3S2 — CID 71719362

IUPAC4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3F)cc2)n1
InChIInChI=1S/C20H17FN4O3S2/c1-13-11-14(2)25(23-13)15-3-5-16(6-4-15)28-19-8-7-17(12-18(19)21)30(26,27)24-20-22-9-10-29-20/h3-12H,1-2H3,(H,22,24)
InChIKeyDGSMRTLODGMPOA-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.68
Rot. Bonds6

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

4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71719362) has the molecular formula C20H17FN4O3S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71719362
Molecular FormulaC20H17FN4O3S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC Name4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3F)cc2)n1
InChIInChI=1S/C20H17FN4O3S2/c1-13-11-14(2)25(23-13)15-3-5-16(6-4-15)28-19-8-7-17(12-18(19)21)30(26,27)24-20-22-9-10-29-20/h3-12H,1-2H3,(H,22,24)
InChIKeyDGSMRTLODGMPOA-UHFFFAOYSA-N
XLogP4.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71719362) is 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3F)cc2)n1.
What is the InChIKey of 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is DGSMRTLODGMPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S2/c1-13-11-14(2)25(23-13)15-3-5-16(6-4-15)28-19-8-7-17(12-18(19)21)30(26,27)24-20-22-9-10-29-20/h3-12H,1-2H3,(H,22,24).
What are the key properties of 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylpyrazol-1-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71719362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).