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

C20H18F2N4O6S — CID 155423034

IUPACN-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(OC(F)F)cc12
InChIInChI=1S/C20H18F2N4O6S/c1-29-14-5-3-6-15(30-2)18(14)33(27,28)25-19-13-10-16(31-20(21)22)12(9-17(13)32-24-19)11-26-8-4-7-23-26/h3-10,20H,11H2,1-2H3,(H,24,25)
InChIKeyKLDIXBATHFTXDM-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.49
Rot. Bonds9

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

N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 155423034) has the molecular formula C20H18F2N4O6S and a molecular weight of 480.45 g/mol. Its IUPAC name is N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID155423034
Molecular FormulaC20H18F2N4O6S
Molecular Weight480.45 g/mol
Exact Mass480.09
IUPAC NameN-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(OC(F)F)cc12
InChIInChI=1S/C20H18F2N4O6S/c1-29-14-5-3-6-15(30-2)18(14)33(27,28)25-19-13-10-16(31-20(21)22)12(9-17(13)32-24-19)11-26-8-4-7-23-26/h3-10,20H,11H2,1-2H3,(H,24,25)
InChIKeyKLDIXBATHFTXDM-UHFFFAOYSA-N
XLogP3.49
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 155423034) is N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(OC(F)F)cc12.
What is the InChIKey of N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is KLDIXBATHFTXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O6S/c1-29-14-5-3-6-15(30-2)18(14)33(27,28)25-19-13-10-16(31-20(21)22)12(9-17(13)32-24-19)11-26-8-4-7-23-26/h3-10,20H,11H2,1-2H3,(H,24,25).
What are the key properties of N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 480.45 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155423034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).