ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate

C26H27NO6S — CID 18188838

IUPACethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2Oc3cccc(OC)c3-c3ccc(CS(N)(=O)=O)cc32)cc1
InChIInChI=1S/C26H27NO6S/c1-3-32-24(28)14-10-17-7-11-19(12-8-17)26-21-15-18(16-34(27,29)30)9-13-20(21)25-22(31-2)5-4-6-23(25)33-26/h4-9,11-13,15,26H,3,10,14,16H2,1-2H3,(H2,27,29,30)
InChIKeyFYPCWTIFSXGDSU-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.13
Rot. Bonds8

About ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate

ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate (PubChem CID 18188838) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate
PubChem CID18188838
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Nameethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2Oc3cccc(OC)c3-c3ccc(CS(N)(=O)=O)cc32)cc1
InChIInChI=1S/C26H27NO6S/c1-3-32-24(28)14-10-17-7-11-19(12-8-17)26-21-15-18(16-34(27,29)30)9-13-20(21)25-22(31-2)5-4-6-23(25)33-26/h4-9,11-13,15,26H,3,10,14,16H2,1-2H3,(H2,27,29,30)
InChIKeyFYPCWTIFSXGDSU-UHFFFAOYSA-N
XLogP4.13
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate (CID 18188838) is ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(C2Oc3cccc(OC)c3-c3ccc(CS(N)(=O)=O)cc32)cc1.
What is the InChIKey of ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate?
The InChIKey is FYPCWTIFSXGDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-3-32-24(28)14-10-17-7-11-19(12-8-17)26-21-15-18(16-34(27,29)30)9-13-20(21)25-22(31-2)5-4-6-23(25)33-26/h4-9,11-13,15,26H,3,10,14,16H2,1-2H3,(H2,27,29,30).
What are the key properties of ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate?
ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate has a molecular weight of 481.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate is sourced from PubChem (CID 18188838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).