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

C18H14F2N4O4S — CID 155422997

IUPAC3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cc(F)cc(F)c3)c12
InChIInChI=1S/C18H14F2N4O4S/c1-27-15-5-11(10-24-4-2-3-21-24)6-16-17(15)18(22-28-16)23-29(25,26)14-8-12(19)7-13(20)9-14/h2-9H,10H2,1H3,(H,22,23)
InChIKeyYDYLQSNQDPDUGS-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.16
Rot. Bonds6

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

3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155422997) has the molecular formula C18H14F2N4O4S and a molecular weight of 420.40 g/mol. Its IUPAC name is 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155422997
Molecular FormulaC18H14F2N4O4S
Molecular Weight420.40 g/mol
Exact Mass420.07
IUPAC Name3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cc(F)cc(F)c3)c12
InChIInChI=1S/C18H14F2N4O4S/c1-27-15-5-11(10-24-4-2-3-21-24)6-16-17(15)18(22-28-16)23-29(25,26)14-8-12(19)7-13(20)9-14/h2-9H,10H2,1H3,(H,22,23)
InChIKeyYDYLQSNQDPDUGS-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 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155422997) is 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cc(F)cc(F)c3)c12.
What is the InChIKey of 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is YDYLQSNQDPDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O4S/c1-27-15-5-11(10-24-4-2-3-21-24)6-16-17(15)18(22-28-16)23-29(25,26)14-8-12(19)7-13(20)9-14/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
3,5-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 3,5-difluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155422997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).