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

C18H14F2N4O4S — CID 155423048

IUPAC2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(F)c3F)c12
InChIInChI=1S/C18H14F2N4O4S/c1-27-13-8-11(10-24-7-3-6-21-24)9-14-16(13)18(22-28-14)23-29(25,26)15-5-2-4-12(19)17(15)20/h2-9H,10H2,1H3,(H,22,23)
InChIKeyQKYBMBCTEYQIJP-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.16
Rot. Bonds6

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

2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155423048) has the molecular formula C18H14F2N4O4S and a molecular weight of 420.40 g/mol. Its IUPAC name is 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155423048
Molecular FormulaC18H14F2N4O4S
Molecular Weight420.40 g/mol
Exact Mass420.07
IUPAC Name2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(F)c3F)c12
InChIInChI=1S/C18H14F2N4O4S/c1-27-13-8-11(10-24-7-3-6-21-24)9-14-16(13)18(22-28-14)23-29(25,26)15-5-2-4-12(19)17(15)20/h2-9H,10H2,1H3,(H,22,23)
InChIKeyQKYBMBCTEYQIJP-UHFFFAOYSA-N
XLogP3.16
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155423048) is 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(F)c3F)c12.
What is the InChIKey of 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is QKYBMBCTEYQIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O4S/c1-27-13-8-11(10-24-7-3-6-21-24)9-14-16(13)18(22-28-14)23-29(25,26)15-5-2-4-12(19)17(15)20/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 420.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155423048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).