(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide

C16H20N2O4S — CID 46931040

IUPAC(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCN(C(=O)CNC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O4S/c1-18(14-9-10-23(21,22)12-14)16(20)11-17-15(19)8-7-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3,(H,17,19)/b8-7+
InChIKeyUTZJEEJWEXIAEJ-BQYQJAHWSA-N
MW336.41 g/mol
LogP0.46
Rot. Bonds5

About (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 46931040) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID46931040
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCN(C(=O)CNC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O4S/c1-18(14-9-10-23(21,22)12-14)16(20)11-17-15(19)8-7-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3,(H,17,19)/b8-7+
InChIKeyUTZJEEJWEXIAEJ-BQYQJAHWSA-N
XLogP0.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.46
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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Related Compounds

(E)-3-(3-chlorophenyl)-N-(2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino)-2-oxoethyl)acrylamide
CID 51003603
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5733085
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 6217652
N-(4-Amino-cyclohexylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 44283905
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 5933601
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2430168
3-[(4-methylbenzyl)sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 3239891
N-(1,1-dioxothiolan-3-yl)-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 5008392
N-(1,1-dioxidotetrahydro-3-thienyl)-3-phenylacrylamide
CID 5730440
2-methyl-N-(2-oxotetrahydro-3-thienyl)-3-phenylacrylamide
CID 5737635
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)propanamide
CID 6226046

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 46931040) is (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide is CN(C(=O)CNC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is UTZJEEJWEXIAEJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-18(14-9-10-23(21,22)12-14)16(20)11-17-15(19)8-7-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3,(H,17,19)/b8-7+.
What are the key properties of (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 336.41 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46931040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).