methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate

C25H23NO6S2 — CID 175307009

IUPACmethyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(Sc3ccc4c(c3)OCCO4)cc21
InChIInChI=1S/C25H23NO6S2/c1-30-25(27)20-6-2-3-7-24(20)34(28,29)26-12-4-5-17-8-9-18(15-21(17)26)33-19-10-11-22-23(16-19)32-14-13-31-22/h2-3,6-11,15-16H,4-5,12-14H2,1H3
InChIKeyDSXGRDBPHKCZRJ-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.54
Rot. Bonds5

About methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate

methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate (PubChem CID 175307009) has the molecular formula C25H23NO6S2 and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
PubChem CID175307009
Molecular FormulaC25H23NO6S2
Molecular Weight497.59 g/mol
Exact Mass497.10
IUPAC Namemethyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(Sc3ccc4c(c3)OCCO4)cc21
InChIInChI=1S/C25H23NO6S2/c1-30-25(27)20-6-2-3-7-24(20)34(28,29)26-12-4-5-17-8-9-18(15-21(17)26)33-19-10-11-22-23(16-19)32-14-13-31-22/h2-3,6-11,15-16H,4-5,12-14H2,1H3
InChIKeyDSXGRDBPHKCZRJ-UHFFFAOYSA-N
XLogP4.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate (CID 175307009) is methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(Sc3ccc4c(c3)OCCO4)cc21.
What is the InChIKey of methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The InChIKey is DSXGRDBPHKCZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S2/c1-30-25(27)20-6-2-3-7-24(20)34(28,29)26-12-4-5-17-8-9-18(15-21(17)26)33-19-10-11-22-23(16-19)32-14-13-31-22/h2-3,6-11,15-16H,4-5,12-14H2,1H3.
What are the key properties of methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate has a molecular weight of 497.59 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 175307009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).