(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide

C17H22N2O6S2 — CID 46931041

IUPAC(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)CNC(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O6S2/c1-19(14-9-10-27(24,25)12-14)17(21)11-18-16(20)8-5-13-3-6-15(7-4-13)26(2,22)23/h3-8,14H,9-12H2,1-2H3,(H,18,20)/b8-5+
InChIKeyNRTIKCITYZDNBM-VMPITWQZSA-N
MW414.51 g/mol
LogP-0.14
Rot. Bonds6

About (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 46931041) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID46931041
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Name(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)CNC(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O6S2/c1-19(14-9-10-27(24,25)12-14)17(21)11-18-16(20)8-5-13-3-6-15(7-4-13)26(2,22)23/h3-8,14H,9-12H2,1-2H3,(H,18,20)/b8-5+
InChIKeyNRTIKCITYZDNBM-VMPITWQZSA-N
XLogP-0.14
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 6217652
(2S,4S)-1-((R)-3-(4-(methylsulfonyl)benzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10225547
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2430168
N-(tert-Butylcarbamoyl-methyl)-N-thiophen-2-ylmethyl-2-(toluene-4-sulfonylamino)-acetamide
CID 3206927
2-[(3,4-dimethylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4835550
N-(1,1-dioxothiolan-3-yl)-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 5008392
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5037561
N-(1,1-dioxidotetrahydro-3-thienyl)-3-phenylacrylamide
CID 5730440
2-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylacetamide
CID 6226332
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6226757
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 6236826

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 46931041) is (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is CN(C(=O)CNC(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is NRTIKCITYZDNBM-VMPITWQZSA-N. The full InChI is InChI=1S/C17H22N2O6S2/c1-19(14-9-10-27(24,25)12-14)17(21)11-18-16(20)8-5-13-3-6-15(7-4-13)26(2,22)23/h3-8,14H,9-12H2,1-2H3,(H,18,20)/b8-5+.
What are the key properties of (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 46931041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).