(2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide

C17H21N3O6S — CID 46931046

IUPAC(2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O6S/c1-12(17(22)19(2)15-9-10-27(25,26)11-15)18-16(21)8-5-13-3-6-14(7-4-13)20(23)24/h3-8,12,15H,9-11H2,1-2H3,(H,18,21)/b8-5+/t12-,15?/m0/s1
InChIKeyUBJGMINEBGZOBD-IXMUQMNPSA-N
MW395.44 g/mol
LogP0.76
Rot. Bonds6

About (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide

(2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide (PubChem CID 46931046) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide
PubChem CID46931046
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name(2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O6S/c1-12(17(22)19(2)15-9-10-27(25,26)11-15)18-16(21)8-5-13-3-6-14(7-4-13)20(23)24/h3-8,12,15H,9-11H2,1-2H3,(H,18,21)/b8-5+/t12-,15?/m0/s1
InChIKeyUBJGMINEBGZOBD-IXMUQMNPSA-N
XLogP0.76
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
CID 9274354
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide
CID 51266160
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4989628
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 51194421
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77058189
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7489364

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide (CID 46931046) is (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide is C[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is UBJGMINEBGZOBD-IXMUQMNPSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-12(17(22)19(2)15-9-10-27(25,26)11-15)18-16(21)8-5-13-3-6-14(7-4-13)20(23)24/h3-8,12,15H,9-11H2,1-2H3,(H,18,21)/b8-5+/t12-,15?/m0/s1.
What are the key properties of (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide?
(2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 395.44 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 46931046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).