N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide

C12H16N2O3S — CID 57194345

IUPACN-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C12H16N2O3S/c1-3-12(15)13-9-10-5-7-11(8-6-10)14-18(16,17)4-2/h3,5-8,14H,1,4,9H2,2H3,(H,13,15)
InChIKeyFMTVUHWADKBQFI-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.25
Rot. Bonds6

About N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide

N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide (PubChem CID 57194345) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide
PubChem CID57194345
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C12H16N2O3S/c1-3-12(15)13-9-10-5-7-11(8-6-10)14-18(16,17)4-2/h3,5-8,14H,1,4,9H2,2H3,(H,13,15)
InChIKeyFMTVUHWADKBQFI-UHFFFAOYSA-N
XLogP1.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
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-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide (CID 57194345) is N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(NS(=O)(=O)CC)cc1.
What is the InChIKey of N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide?
The InChIKey is FMTVUHWADKBQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-12(15)13-9-10-5-7-11(8-6-10)14-18(16,17)4-2/h3,5-8,14H,1,4,9H2,2H3,(H,13,15).
What are the key properties of N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide?
N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide has a molecular weight of 268.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(ethylsulfonylamino)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 57194345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).