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

C19H16F2N4O4S — CID 155423070

IUPAC2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3c(F)cc(C)cc3F)c12
InChIInChI=1S/C19H16F2N4O4S/c1-11-6-13(20)18(14(21)7-11)30(26,27)24-19-17-15(28-2)8-12(9-16(17)29-23-19)10-25-5-3-4-22-25/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyBYEUWSWMAFMMOZ-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.47
Rot. Bonds6

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

2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide (PubChem CID 155423070) has the molecular formula C19H16F2N4O4S and a molecular weight of 434.42 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide
PubChem CID155423070
Molecular FormulaC19H16F2N4O4S
Molecular Weight434.42 g/mol
Exact Mass434.09
IUPAC Name2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3c(F)cc(C)cc3F)c12
InChIInChI=1S/C19H16F2N4O4S/c1-11-6-13(20)18(14(21)7-11)30(26,27)24-19-17-15(28-2)8-12(9-16(17)29-23-19)10-25-5-3-4-22-25/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyBYEUWSWMAFMMOZ-UHFFFAOYSA-N
XLogP3.47
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide (CID 155423070) is 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3c(F)cc(C)cc3F)c12.
What is the InChIKey of 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is BYEUWSWMAFMMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4S/c1-11-6-13(20)18(14(21)7-11)30(26,27)24-19-17-15(28-2)8-12(9-16(17)29-23-19)10-25-5-3-4-22-25/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide?
2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 434.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155423070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).