6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one

C23H31NO5S — CID 58143753

IUPAC6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
SMILESCCc1cc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc2ccc(=O)oc12
InChIInChI=1S/C23H31NO5S/c1-5-18-12-17(13-19-6-7-21(26)29-22(18)19)14-20(25)24-10-8-16(9-11-24)15-30(27,28)23(2,3)4/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3
InChIKeyCLRIBNZWBKAPNL-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.35
Rot. Bonds5

About 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one

6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one (PubChem CID 58143753) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one.

Molecular Properties

Compound Name6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
PubChem CID58143753
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Name6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
SMILESCCc1cc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc2ccc(=O)oc12
InChIInChI=1S/C23H31NO5S/c1-5-18-12-17(13-19-6-7-21(26)29-22(18)19)14-20(25)24-10-8-16(9-11-24)15-30(27,28)23(2,3)4/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3
InChIKeyCLRIBNZWBKAPNL-UHFFFAOYSA-N
XLogP3.35
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.35
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-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144680
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58143733
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
CID 58144932
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N,N-di(propan-2-yl)benzamide
CID 58144605
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
CID 58144780
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 58145717
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 58144502
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 58144586
3-acetyl-6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]chromen-2-one;1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[5-(3-methylphenyl)pyrazin-2-yl]ethanone;6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-methylchromen-2-one;5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione;N-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]methanesulfonamide;N-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-2-methylpropane-2-sulfonamide
CID 158329633

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one?
The IUPAC name of 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one (CID 58143753) is 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one.
What is the SMILES notation for 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one?
The canonical SMILES for 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one is CCc1cc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc2ccc(=O)oc12.
What is the InChIKey of 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one?
The InChIKey is CLRIBNZWBKAPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-5-18-12-17(13-19-6-7-21(26)29-22(18)19)14-20(25)24-10-8-16(9-11-24)15-30(27,28)23(2,3)4/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3.
What are the key properties of 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one?
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one has a molecular weight of 433.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one is sourced from PubChem (CID 58143753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).