2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide

C20H17F3N4O6S — CID 155432987

IUPAC2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
InChIInChI=1S/C20H17F3N4O6S/c1-30-14-5-4-13(32-20(21,22)23)10-17(14)34(28,29)26-19-18-15(31-2)8-12(9-16(18)33-25-19)11-27-7-3-6-24-27/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyJULSZUGQINBKBM-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.79
Rot. Bonds8

About 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide

2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide (PubChem CID 155432987) has the molecular formula C20H17F3N4O6S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide
PubChem CID155432987
Molecular FormulaC20H17F3N4O6S
Molecular Weight498.44 g/mol
Exact Mass498.08
IUPAC Name2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
InChIInChI=1S/C20H17F3N4O6S/c1-30-14-5-4-13(32-20(21,22)23)10-17(14)34(28,29)26-19-18-15(31-2)8-12(9-16(18)33-25-19)11-27-7-3-6-24-27/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyJULSZUGQINBKBM-UHFFFAOYSA-N
XLogP3.79
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide (CID 155432987) is 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide is COc1ccc(OC(F)(F)F)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12.
What is the InChIKey of 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is JULSZUGQINBKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O6S/c1-30-14-5-4-13(32-20(21,22)23)10-17(14)34(28,29)26-19-18-15(31-2)8-12(9-16(18)33-25-19)11-27-7-3-6-24-27/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide?
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 155432987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).