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

C24H26N2O6S — CID 2125062

IUPAC4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C
InChIInChI=1S/C24H26N2O6S/c1-16-11-20-18(13-24(27)32-22(20)12-17(16)2)15-25-5-7-26(8-6-25)33(28,29)19-3-4-21-23(14-19)31-10-9-30-21/h3-4,11-14H,5-10,15H2,1-2H3
InChIKeyUCEKTUIKWCEESV-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]-6,7-dimethylchromen-2-one

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 2125062) 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]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID2125062
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]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C
InChIInChI=1S/C24H26N2O6S/c1-16-11-20-18(13-24(27)32-22(20)12-17(16)2)15-25-5-7-26(8-6-25)33(28,29)19-3-4-21-23(14-19)31-10-9-30-21/h3-4,11-14H,5-10,15H2,1-2H3
InChIKeyUCEKTUIKWCEESV-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]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (CID 2125062) is 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C.
What is the InChIKey of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is UCEKTUIKWCEESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-16-11-20-18(13-24(27)32-22(20)12-17(16)2)15-25-5-7-26(8-6-25)33(28,29)19-3-4-21-23(14-19)31-10-9-30-21/h3-4,11-14H,5-10,15H2,1-2H3.
What are the key properties of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-6,7-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]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 2125062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).