3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine

C23H17NO6S — CID 2134478

IUPAC3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine
SMILESCOc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C23H17NO6S/c1-27-19-9-5-6-15-12-21(31(25,26)17-7-3-2-4-8-17)23(30-22(15)19)24-16-10-11-18-20(13-16)29-14-28-18/h2-13H,14H2,1H3/b24-23-
InChIKeyVKEMVMWYFIZFGX-VHXPQNKSSA-N
MW435.46 g/mol
LogP4.24
Rot. Bonds4

About 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine

3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine (PubChem CID 2134478) has the molecular formula C23H17NO6S and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine
PubChem CID2134478
Molecular FormulaC23H17NO6S
Molecular Weight435.46 g/mol
Exact Mass435.08
IUPAC Name3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine
SMILESCOc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C23H17NO6S/c1-27-19-9-5-6-15-12-21(31(25,26)17-7-3-2-4-8-17)23(30-22(15)19)24-16-10-11-18-20(13-16)29-14-28-18/h2-13H,14H2,1H3/b24-23-
InChIKeyVKEMVMWYFIZFGX-VHXPQNKSSA-N
XLogP4.24
TPSA87.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine?
The IUPAC name of 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine (CID 2134478) is 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine?
The canonical SMILES for 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine is COc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc4c(c3)OCO4)oc12.
What is the InChIKey of 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine?
The InChIKey is VKEMVMWYFIZFGX-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H17NO6S/c1-27-19-9-5-6-15-12-21(31(25,26)17-7-3-2-4-8-17)23(30-22(15)19)24-16-10-11-18-20(13-16)29-14-28-18/h2-13H,14H2,1H3/b24-23-.
What are the key properties of 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine?
3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine has a molecular weight of 435.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)-8-methoxychromen-2-imine is sourced from PubChem (CID 2134478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).