N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide

C9H17NO4S — CID 87928035

IUPACN-butoxy-2-(methylsulfonylmethyl)prop-2-enamide
SMILESC=C(CS(C)(=O)=O)C(=O)NOCCCC
InChIInChI=1S/C9H17NO4S/c1-4-5-6-14-10-9(11)8(2)7-15(3,12)13/h2,4-7H2,1,3H3,(H,10,11)
InChIKeyYCZDQECGQICPAJ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.44
Rot. Bonds7

About N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide

N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide (PubChem CID 87928035) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-butoxy-2-(methylsulfonylmethyl)prop-2-enamide
PubChem CID87928035
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC NameN-butoxy-2-(methylsulfonylmethyl)prop-2-enamide
SMILESC=C(CS(C)(=O)=O)C(=O)NOCCCC
InChIInChI=1S/C9H17NO4S/c1-4-5-6-14-10-9(11)8(2)7-15(3,12)13/h2,4-7H2,1,3H3,(H,10,11)
InChIKeyYCZDQECGQICPAJ-UHFFFAOYSA-N
XLogP0.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butoxy-2-methylidenebutanamide
CID 151866708
(Z)-N-butoxy-2-methylbut-2-enamide
CID 89103955
4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid
CID 122598325
N-butoxypropanamide
CID 86250289
octyl 2-methylsulfonylacetate
CID 88582937
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
N-pentoxyprop-2-enamide
CID 174822996
N-[(E)-dec-3-enoxy]-2-methylprop-2-enamide
CID 102118200
butyl hydrogen sulfate;hydrazine
CID 88762415
2,3,4,6-tetramethyl-5-[3-(2-methylprop-2-enoylamino)oxypropyl]benzenesulfonic acid
CID 174574427
2-methylidenehexanoyloxymethanesulfonic acid
CID 174638144

Frequently Asked Questions

What is the IUPAC name of N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide?
The IUPAC name of N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide (CID 87928035) is N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide.
What is the SMILES notation for N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide?
The canonical SMILES for N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide is C=C(CS(C)(=O)=O)C(=O)NOCCCC.
What is the InChIKey of N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide?
The InChIKey is YCZDQECGQICPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-5-6-14-10-9(11)8(2)7-15(3,12)13/h2,4-7H2,1,3H3,(H,10,11).
What are the key properties of N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide?
N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide has a molecular weight of 235.30 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxy-2-(methylsulfonylmethyl)prop-2-enamide is sourced from PubChem (CID 87928035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).