2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide

C19H17FN4O4S — CID 155423000

IUPAC2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(C)cc3F)c12
InChIInChI=1S/C19H17FN4O4S/c1-12-4-5-17(14(20)8-12)29(25,26)23-19-18-15(27-2)9-13(10-16(18)28-22-19)11-24-7-3-6-21-24/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyZUOXFQVSVXRPTL-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.33
Rot. Bonds6

About 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide

2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide (PubChem CID 155423000) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide
PubChem CID155423000
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(C)cc3F)c12
InChIInChI=1S/C19H17FN4O4S/c1-12-4-5-17(14(20)8-12)29(25,26)23-19-18-15(27-2)9-13(10-16(18)28-22-19)11-24-7-3-6-21-24/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyZUOXFQVSVXRPTL-UHFFFAOYSA-N
XLogP3.33
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide (CID 155423000) is 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(C)cc3F)c12.
What is the InChIKey of 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is ZUOXFQVSVXRPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-12-4-5-17(14(20)8-12)29(25,26)23-19-18-15(27-2)9-13(10-16(18)28-22-19)11-24-7-3-6-21-24/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide?
2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 416.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155423000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).