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

C19H17FN4O5S — CID 155432763

IUPACN-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC)c12
InChIInChI=1S/C19H17FN4O5S/c1-27-13-6-3-4-7-15(13)30(25,26)23-19-16-14(29-22-19)10-12(17(20)18(16)28-2)11-24-9-5-8-21-24/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyVKSUDFPRHJVUDB-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.03
Rot. Bonds7

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

N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 155432763) has the molecular formula C19H17FN4O5S and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
PubChem CID155432763
Molecular FormulaC19H17FN4O5S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC NameN-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC)c12
InChIInChI=1S/C19H17FN4O5S/c1-27-13-6-3-4-7-15(13)30(25,26)23-19-16-14(29-22-19)10-12(17(20)18(16)28-2)11-24-9-5-8-21-24/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyVKSUDFPRHJVUDB-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 N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide (CID 155432763) is N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC)c12.
What is the InChIKey of N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is VKSUDFPRHJVUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O5S/c1-27-13-6-3-4-7-15(13)30(25,26)23-19-16-14(29-22-19)10-12(17(20)18(16)28-2)11-24-9-5-8-21-24/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide 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 N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155432763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).