N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide

C13H23NO4S — CID 76787036

IUPACN-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide
SMILESCC=CC(=O)CCC(=O)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-5-6-11(15)7-8-12(16)14-9-10-19(17,18)13(2,3)4/h5-6H,7-10H2,1-4H3,(H,14,16)
InChIKeyDNANNROPLKCRFC-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.24
Rot. Bonds7

About N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide

N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide (PubChem CID 76787036) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide
PubChem CID76787036
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC NameN-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide
SMILESCC=CC(=O)CCC(=O)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-5-6-11(15)7-8-12(16)14-9-10-19(17,18)13(2,3)4/h5-6H,7-10H2,1-4H3,(H,14,16)
InChIKeyDNANNROPLKCRFC-UHFFFAOYSA-N
XLogP1.24
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide (CID 76787036) is N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide is CC=CC(=O)CCC(=O)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide?
The InChIKey is DNANNROPLKCRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-5-6-11(15)7-8-12(16)14-9-10-19(17,18)13(2,3)4/h5-6H,7-10H2,1-4H3,(H,14,16).
What are the key properties of N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide?
N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide has a molecular weight of 289.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-4-oxohept-5-enamide is sourced from PubChem (CID 76787036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).