N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine

C25H21NO6S — CID 18592578

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine
SMILESCOc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3ccc4c(c3)OCCO4)oc12
InChIInChI=1S/C25H21NO6S/c1-16-6-9-19(10-7-16)33(27,28)23-14-17-4-3-5-21(29-2)24(17)32-25(23)26-18-8-11-20-22(15-18)31-13-12-30-20/h3-11,14-15H,12-13H2,1-2H3/b26-25-
InChIKeyXYMOOUCDXGMTOX-QPLCGJKRSA-N
MW463.51 g/mol
LogP4.59
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine (PubChem CID 18592578) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine
PubChem CID18592578
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine
SMILESCOc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3ccc4c(c3)OCCO4)oc12
InChIInChI=1S/C25H21NO6S/c1-16-6-9-19(10-7-16)33(27,28)23-14-17-4-3-5-21(29-2)24(17)32-25(23)26-18-8-11-20-22(15-18)31-13-12-30-20/h3-11,14-15H,12-13H2,1-2H3/b26-25-
InChIKeyXYMOOUCDXGMTOX-QPLCGJKRSA-N
XLogP4.59
TPSA87.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine (CID 18592578) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine is COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3ccc4c(c3)OCCO4)oc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine?
The InChIKey is XYMOOUCDXGMTOX-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-16-6-9-19(10-7-16)33(27,28)23-14-17-4-3-5-21(29-2)24(17)32-25(23)26-18-8-11-20-22(15-18)31-13-12-30-20/h3-11,14-15H,12-13H2,1-2H3/b26-25-.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine has a molecular weight of 463.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine is sourced from PubChem (CID 18592578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).