N-(2-methylsulfonylethyl)-4-oxohept-5-enamide

C10H17NO4S — CID 123779689

IUPACN-(2-methylsulfonylethyl)-4-oxohept-5-enamide
SMILESCC=CC(=O)CCC(=O)NCCS(C)(=O)=O
InChIInChI=1S/C10H17NO4S/c1-3-4-9(12)5-6-10(13)11-7-8-16(2,14)15/h3-4H,5-8H2,1-2H3,(H,11,13)
InChIKeyDIQHPDCFWZFXLD-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.07
Rot. Bonds7

About N-(2-methylsulfonylethyl)-4-oxohept-5-enamide

N-(2-methylsulfonylethyl)-4-oxohept-5-enamide (PubChem CID 123779689) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-4-oxohept-5-enamide.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-4-oxohept-5-enamide
PubChem CID123779689
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC NameN-(2-methylsulfonylethyl)-4-oxohept-5-enamide
SMILESCC=CC(=O)CCC(=O)NCCS(C)(=O)=O
InChIInChI=1S/C10H17NO4S/c1-3-4-9(12)5-6-10(13)11-7-8-16(2,14)15/h3-4H,5-8H2,1-2H3,(H,11,13)
InChIKeyDIQHPDCFWZFXLD-UHFFFAOYSA-N
XLogP0.07
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide
CID 58441423
N-(2-tert-butylsulfonylethyl)-4-oxohex-5-enamide
CID 58441499
N-(2-tert-butylsulfonylethyl)-6-methyl-4-oxohept-5-enamide
CID 58441682
N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide
CID 76787036
(E)-N-(2-ethylsulfonylethyl)-4-oxohept-5-enamide
CID 88902601
N-(2-ethylsulfonylethyl)-6-methyl-4-oxohept-5-enamide
CID 88902645
N-(2-ethylsulfonylethyl)-4-oxohex-5-enamide
CID 89037510
6-methyl-N-(2-methylsulfonylethyl)-4-oxohept-5-enamide
CID 90338996
N-(2-methylsulfonylethyl)-4-oxohex-5-enamide
CID 90338997
(E)-N-(2-methylsulfonylethyl)-4-oxohept-5-enamide
CID 90339015
2-[[(E)-4-oxohept-5-enoyl]amino]ethanesulfinate
CID 90341270
2-(4-Oxohex-5-enoylamino)ethanesulfinate
CID 117611114

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-4-oxohept-5-enamide?
The IUPAC name of N-(2-methylsulfonylethyl)-4-oxohept-5-enamide (CID 123779689) is N-(2-methylsulfonylethyl)-4-oxohept-5-enamide.
What is the SMILES notation for N-(2-methylsulfonylethyl)-4-oxohept-5-enamide?
The canonical SMILES for N-(2-methylsulfonylethyl)-4-oxohept-5-enamide is CC=CC(=O)CCC(=O)NCCS(C)(=O)=O.
What is the InChIKey of N-(2-methylsulfonylethyl)-4-oxohept-5-enamide?
The InChIKey is DIQHPDCFWZFXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-3-4-9(12)5-6-10(13)11-7-8-16(2,14)15/h3-4H,5-8H2,1-2H3,(H,11,13).
What are the key properties of N-(2-methylsulfonylethyl)-4-oxohept-5-enamide?
N-(2-methylsulfonylethyl)-4-oxohept-5-enamide has a molecular weight of 247.32 g/mol, XLogP of 0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-4-oxohept-5-enamide is sourced from PubChem (CID 123779689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).