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

C20H19FN4O6S — CID 155411219

IUPACN-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC)c12
InChIInChI=1S/C20H19FN4O6S/c1-28-13-6-4-7-14(29-2)19(13)32(26,27)24-20-16-15(31-23-20)10-12(17(21)18(16)30-3)11-25-9-5-8-22-25/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyNWQPURPZPWUJPB-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.04
Rot. Bonds8

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

N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 155411219) has the molecular formula C20H19FN4O6S and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID155411219
Molecular FormulaC20H19FN4O6S
Molecular Weight462.46 g/mol
Exact Mass462.10
IUPAC NameN-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(F)c(OC)c12
InChIInChI=1S/C20H19FN4O6S/c1-28-13-6-4-7-14(29-2)19(13)32(26,27)24-20-16-15(31-23-20)10-12(17(21)18(16)30-3)11-25-9-5-8-22-25/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyNWQPURPZPWUJPB-UHFFFAOYSA-N
XLogP3.04
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 155411219) is N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=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]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is NWQPURPZPWUJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O6S/c1-28-13-6-4-7-14(29-2)19(13)32(26,27)24-20-16-15(31-23-20)10-12(17(21)18(16)30-3)11-25-9-5-8-22-25/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[5-fluoro-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 462.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155411219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).