N-(2-tert-butylsulfonylethyl)prop-2-enamide

C9H17NO3S — CID 58441447

IUPACN-(2-tert-butylsulfonylethyl)prop-2-enamide
SMILESC=CC(=O)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H17NO3S/c1-5-8(11)10-6-7-14(12,13)9(2,3)4/h5H,1,6-7H2,2-4H3,(H,10,11)
InChIKeyHVIQJGAZRIEUAX-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.50
Rot. Bonds4

About N-(2-tert-butylsulfonylethyl)prop-2-enamide

N-(2-tert-butylsulfonylethyl)prop-2-enamide (PubChem CID 58441447) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)prop-2-enamide
PubChem CID58441447
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameN-(2-tert-butylsulfonylethyl)prop-2-enamide
SMILESC=CC(=O)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H17NO3S/c1-5-8(11)10-6-7-14(12,13)9(2,3)4/h5H,1,6-7H2,2-4H3,(H,10,11)
InChIKeyHVIQJGAZRIEUAX-UHFFFAOYSA-N
XLogP0.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)prop-2-enamide?
The IUPAC name of N-(2-tert-butylsulfonylethyl)prop-2-enamide (CID 58441447) is N-(2-tert-butylsulfonylethyl)prop-2-enamide.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)prop-2-enamide?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)prop-2-enamide is C=CC(=O)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)prop-2-enamide?
The InChIKey is HVIQJGAZRIEUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-5-8(11)10-6-7-14(12,13)9(2,3)4/h5H,1,6-7H2,2-4H3,(H,10,11).
What are the key properties of N-(2-tert-butylsulfonylethyl)prop-2-enamide?
N-(2-tert-butylsulfonylethyl)prop-2-enamide has a molecular weight of 219.31 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)prop-2-enamide is sourced from PubChem (CID 58441447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).