4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

C24H26N2O6S — CID 2086329

IUPAC4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H26N2O6S/c1-16-3-5-20-18(13-23(27)32-24(20)17(16)2)15-25-7-9-26(10-8-25)33(28,29)19-4-6-21-22(14-19)31-12-11-30-21/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyQCOBGGCELQZVBO-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.69
Rot. Bonds4

About 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 2086329) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID2086329
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H26N2O6S/c1-16-3-5-20-18(13-23(27)32-24(20)17(16)2)15-25-7-9-26(10-8-25)33(28,29)19-4-6-21-22(14-19)31-12-11-30-21/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyQCOBGGCELQZVBO-UHFFFAOYSA-N
XLogP2.69
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 2086329) is 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is QCOBGGCELQZVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-16-3-5-20-18(13-23(27)32-24(20)17(16)2)15-25-7-9-26(10-8-25)33(28,29)19-4-6-21-22(14-19)31-12-11-30-21/h3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 470.55 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2086329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).