N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide

C12H15NO3S2 — CID 3633698

IUPACN-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(S(=O)(=O)SCC)cc1
InChIInChI=1S/C12H15NO3S2/c1-4-17-18(15,16)11-7-5-10(6-8-11)13-12(14)9(2)3/h5-8H,2,4H2,1,3H3,(H,13,14)
InChIKeyGINMIFDUBVPSJM-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.64
Rot. Bonds5

About N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide

N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide (PubChem CID 3633698) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide
PubChem CID3633698
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC NameN-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(S(=O)(=O)SCC)cc1
InChIInChI=1S/C12H15NO3S2/c1-4-17-18(15,16)11-7-5-10(6-8-11)13-12(14)9(2)3/h5-8H,2,4H2,1,3H3,(H,13,14)
InChIKeyGINMIFDUBVPSJM-UHFFFAOYSA-N
XLogP2.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylprop-2-enoylamino)phenyl]sulfonyl-methylsulfonylazanide
CID 101364771
4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
CID 174843507
N-(4-prop-2-enylsulfanylsulfonylphenyl)acetamide
CID 165346007
2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 18668315
2-methyl-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 67951859
diethyl-[4-(2-methylprop-2-enoylamino)phenyl]-(3-sulfopropyl)azanium
CID 177483942
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
N-[4-[[3,5-bis[bis[4-(2-methylprop-2-enoylamino)phenyl]bismuthanyl]phenyl]-[4-(2-methylprop-2-enoylamino)phenyl]bismuthanyl]phenyl]-2-methylprop-2-enamide
CID 172831017
tris[4-(2-methylprop-2-enoylamino)phenyl] stiborite
CID 172860369

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide?
The IUPAC name of N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide (CID 3633698) is N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(S(=O)(=O)SCC)cc1.
What is the InChIKey of N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide?
The InChIKey is GINMIFDUBVPSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-4-17-18(15,16)11-7-5-10(6-8-11)13-12(14)9(2)3/h5-8H,2,4H2,1,3H3,(H,13,14).
What are the key properties of N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide?
N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide has a molecular weight of 285.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylsulfonylphenyl)-2-methylprop-2-enamide is sourced from PubChem (CID 3633698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).