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

C19H17FN4O5S — CID 155423057

IUPAC4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)ccc1F
InChIInChI=1S/C19H17FN4O5S/c1-27-15-10-13(4-5-14(15)20)30(25,26)23-19-18-16(28-2)8-12(9-17(18)29-22-19)11-24-7-3-6-21-24/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyNFSZLLJTXTVUEN-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.03
Rot. Bonds7

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

4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155423057) has the molecular formula C19H17FN4O5S and a molecular weight of 432.43 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155423057
Molecular FormulaC19H17FN4O5S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)ccc1F
InChIInChI=1S/C19H17FN4O5S/c1-27-15-10-13(4-5-14(15)20)30(25,26)23-19-18-16(28-2)8-12(9-17(18)29-22-19)11-24-7-3-6-21-24/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyNFSZLLJTXTVUEN-UHFFFAOYSA-N
XLogP3.03
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155423057) is 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is NFSZLLJTXTVUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O5S/c1-27-15-10-13(4-5-14(15)20)30(25,26)23-19-18-16(28-2)8-12(9-17(18)29-22-19)11-24-7-3-6-21-24/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 432.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155423057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).