7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one

C18H24N2O5S — CID 56716728

IUPAC7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one
SMILESCC(COc1ccc2ccc(=O)oc2c1)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H24N2O5S/c1-13(19-15-7-9-20(10-8-15)26(2,22)23)12-24-16-5-3-14-4-6-18(21)25-17(14)11-16/h3-6,11,13,15,19H,7-10,12H2,1-2H3
InChIKeyUMYZVJCAGUPWQO-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.57
Rot. Bonds6

About 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one

7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one (PubChem CID 56716728) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one
PubChem CID56716728
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one
SMILESCC(COc1ccc2ccc(=O)oc2c1)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H24N2O5S/c1-13(19-15-7-9-20(10-8-15)26(2,22)23)12-24-16-5-3-14-4-6-18(21)25-17(14)11-16/h3-6,11,13,15,19H,7-10,12H2,1-2H3
InChIKeyUMYZVJCAGUPWQO-UHFFFAOYSA-N
XLogP1.57
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one?
The IUPAC name of 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one (CID 56716728) is 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one?
The canonical SMILES for 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one is CC(COc1ccc2ccc(=O)oc2c1)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one?
The InChIKey is UMYZVJCAGUPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-13(19-15-7-9-20(10-8-15)26(2,22)23)12-24-16-5-3-14-4-6-18(21)25-17(14)11-16/h3-6,11,13,15,19H,7-10,12H2,1-2H3.
What are the key properties of 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one?
7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one has a molecular weight of 380.47 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1-methylsulfonylpiperidin-4-yl)amino]propoxy]chromen-2-one is sourced from PubChem (CID 56716728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).