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

C20H20N4O5S — CID 155654736

IUPAC2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
InChIInChI=1S/C20H20N4O5S/c1-3-28-15-7-4-5-8-18(15)30(25,26)23-20-19-16(27-2)11-14(12-17(19)29-22-20)13-24-10-6-9-21-24/h4-12H,3,13H2,1-2H3,(H,22,23)
InChIKeyFMCCVBHKJSIJEX-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.28
Rot. Bonds8

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

2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155654736) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155654736
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
InChIInChI=1S/C20H20N4O5S/c1-3-28-15-7-4-5-8-18(15)30(25,26)23-20-19-16(27-2)11-14(12-17(19)29-22-20)13-24-10-6-9-21-24/h4-12H,3,13H2,1-2H3,(H,22,23)
InChIKeyFMCCVBHKJSIJEX-UHFFFAOYSA-N
XLogP3.28
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155654736) is 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is CCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12.
What is the InChIKey of 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is FMCCVBHKJSIJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-3-28-15-7-4-5-8-18(15)30(25,26)23-20-19-16(27-2)11-14(12-17(19)29-22-20)13-24-10-6-9-21-24/h4-12H,3,13H2,1-2H3,(H,22,23).
What are the key properties of 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155654736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).