2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide

C25H24N2O6S — CID 170064864

IUPAC2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3ccccc3)c3c(c12)OCCC3C
InChIInChI=1S/C25H24N2O6S/c1-15-12-13-32-23-21(15)17(16-8-5-4-6-9-16)14-20-22(23)25(26-33-20)27-34(28,29)24-18(30-2)10-7-11-19(24)31-3/h4-11,14-15H,12-13H2,1-3H3,(H,26,27)
InChIKeyRZSYKCYFVTVOHV-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.20
Rot. Bonds6

About 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide

2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide (PubChem CID 170064864) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide
PubChem CID170064864
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3ccccc3)c3c(c12)OCCC3C
InChIInChI=1S/C25H24N2O6S/c1-15-12-13-32-23-21(15)17(16-8-5-4-6-9-16)14-20-22(23)25(26-33-20)27-34(28,29)24-18(30-2)10-7-11-19(24)31-3/h4-11,14-15H,12-13H2,1-3H3,(H,26,27)
InChIKeyRZSYKCYFVTVOHV-UHFFFAOYSA-N
XLogP5.20
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dimethoxy-N-[4-methoxy-6-(2-methoxyphenyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 146288981
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 176511328
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 169078748
2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide
CID 167432888
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 169078780
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
N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 171417501
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 169079146

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide (CID 170064864) is 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3ccccc3)c3c(c12)OCCC3C.
What is the InChIKey of 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide?
The InChIKey is RZSYKCYFVTVOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-15-12-13-32-23-21(15)17(16-8-5-4-6-9-16)14-20-22(23)25(26-33-20)27-34(28,29)24-18(30-2)10-7-11-19(24)31-3/h4-11,14-15H,12-13H2,1-3H3,(H,26,27).
What are the key properties of 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide?
2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide has a molecular weight of 480.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide is sourced from PubChem (CID 170064864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).