5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one

C21H27NO5S — CID 58143792

IUPAC5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one
SMILESCc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)C)CC2)ccc2oc(=O)ccc12
InChIInChI=1S/C21H27NO5S/c1-14(2)28(25,26)13-16-8-10-22(11-9-16)20(23)12-17-4-6-19-18(15(17)3)5-7-21(24)27-19/h4-7,14,16H,8-13H2,1-3H3
InChIKeyCGBLKTRXTPBHDV-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.71
Rot. Bonds5

About 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one

5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one (PubChem CID 58143792) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one.

Molecular Properties

Compound Name5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one
PubChem CID58143792
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one
SMILESCc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)C)CC2)ccc2oc(=O)ccc12
InChIInChI=1S/C21H27NO5S/c1-14(2)28(25,26)13-16-8-10-22(11-9-16)20(23)12-17-4-6-19-18(15(17)3)5-7-21(24)27-19/h4-7,14,16H,8-13H2,1-3H3
InChIKeyCGBLKTRXTPBHDV-UHFFFAOYSA-N
XLogP2.71
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145380
2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144427
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144318
2-(4-cyclohexyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145256
1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58144853
N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]phenyl]cyclohexanecarboxamide
CID 58145025
3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 58145054
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 89118402
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
CID 58143753
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
CID 7093583

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one?
The IUPAC name of 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one (CID 58143792) is 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one.
What is the SMILES notation for 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one?
The canonical SMILES for 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one is Cc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)C)CC2)ccc2oc(=O)ccc12.
What is the InChIKey of 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one?
The InChIKey is CGBLKTRXTPBHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-14(2)28(25,26)13-16-8-10-22(11-9-16)20(23)12-17-4-6-19-18(15(17)3)5-7-21(24)27-19/h4-7,14,16H,8-13H2,1-3H3.
What are the key properties of 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one?
5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one has a molecular weight of 405.52 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one is sourced from PubChem (CID 58143792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).