4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide

C22H20N4O7S — CID 176665059

IUPAC4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide
SMILESCOc1ccc2c(c1S(=O)(=O)Nc1noc3cc(Cn4cccn4)cc(OC)c13)OC1CC1O2
InChIInChI=1S/C22H20N4O7S/c1-29-14-5-4-13-20(32-16-10-15(16)31-13)21(14)34(27,28)25-22-19-17(30-2)8-12(9-18(19)33-24-22)11-26-7-3-6-23-26/h3-9,15-16H,10-11H2,1-2H3,(H,24,25)
InChIKeyKGUSDGJCWSAFSL-UHFFFAOYSA-N
MW484.49 g/mol
LogP2.80
Rot. Bonds7

About 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide

4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide (PubChem CID 176665059) has the molecular formula C22H20N4O7S and a molecular weight of 484.49 g/mol. Its IUPAC name is 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide
PubChem CID176665059
Molecular FormulaC22H20N4O7S
Molecular Weight484.49 g/mol
Exact Mass484.11
IUPAC Name4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide
SMILESCOc1ccc2c(c1S(=O)(=O)Nc1noc3cc(Cn4cccn4)cc(OC)c13)OC1CC1O2
InChIInChI=1S/C22H20N4O7S/c1-29-14-5-4-13-20(32-16-10-15(16)31-13)21(14)34(27,28)25-22-19-17(30-2)8-12(9-18(19)33-24-22)11-26-7-3-6-23-26/h3-9,15-16H,10-11H2,1-2H3,(H,24,25)
InChIKeyKGUSDGJCWSAFSL-UHFFFAOYSA-N
XLogP2.80
TPSA126.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 155432575
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 172528057
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide
CID 172528014
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide
CID 155744828
N-[4-cyclopropyloxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,4,6-trimethoxybenzenesulfonamide
CID 155423045
4-but-1-ynyl-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 167300960
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155423100
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide
CID 167189181

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide?
The IUPAC name of 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide (CID 176665059) is 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide?
The canonical SMILES for 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide is COc1ccc2c(c1S(=O)(=O)Nc1noc3cc(Cn4cccn4)cc(OC)c13)OC1CC1O2.
What is the InChIKey of 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide?
The InChIKey is KGUSDGJCWSAFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7S/c1-29-14-5-4-13-20(32-16-10-15(16)31-13)21(14)34(27,28)25-22-19-17(30-2)8-12(9-18(19)33-24-22)11-26-7-3-6-23-26/h3-9,15-16H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide?
4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide has a molecular weight of 484.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide is sourced from PubChem (CID 176665059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).