2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide

C22H19F3N4O6S — CID 167459644

IUPAC2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cccc(OC(F)(F)F)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3
InChIInChI=1S/C22H19F3N4O6S/c1-32-15-6-2-7-16(34-22(23,24)25)20(15)36(30,31)28-21-18-17(35-27-21)11-13(12-29-9-4-8-26-29)14-5-3-10-33-19(14)18/h2,4,6-9,11H,3,5,10,12H2,1H3,(H,27,28)
InChIKeyPLXNFOYQMRBKJL-UHFFFAOYSA-N
MW524.48 g/mol
LogP4.11
Rot. Bonds7

About 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide

2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide (PubChem CID 167459644) has the molecular formula C22H19F3N4O6S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide
PubChem CID167459644
Molecular FormulaC22H19F3N4O6S
Molecular Weight524.48 g/mol
Exact Mass524.10
IUPAC Name2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cccc(OC(F)(F)F)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3
InChIInChI=1S/C22H19F3N4O6S/c1-32-15-6-2-7-16(34-22(23,24)25)20(15)36(30,31)28-21-18-17(35-27-21)11-13(12-29-9-4-8-26-29)14-5-3-10-33-19(14)18/h2,4,6-9,11H,3,5,10,12H2,1H3,(H,27,28)
InChIKeyPLXNFOYQMRBKJL-UHFFFAOYSA-N
XLogP4.11
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
N-[4-(difluoromethoxy)-5-fluoro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 171417583
N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 171417501
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 155432575
2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]benzenesulfonamide
CID 166133319
2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide
CID 167432888
N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
CID 168942380
N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
CID 168942512
4-(azetidin-1-yl)-2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 172528057
4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155423100
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide (CID 167459644) is 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide is COc1cccc(OC(F)(F)F)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3.
What is the InChIKey of 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PLXNFOYQMRBKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O6S/c1-32-15-6-2-7-16(34-22(23,24)25)20(15)36(30,31)28-21-18-17(35-27-21)11-13(12-29-9-4-8-26-29)14-5-3-10-33-19(14)18/h2,4,6-9,11H,3,5,10,12H2,1H3,(H,27,28).
What are the key properties of 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide?
2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 524.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[5-(pyrazol-1-ylmethyl)-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl]-6-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 167459644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).