(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide

C15H20N2O3S — CID 2283739

IUPAC(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)SCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)21-10-9-16-14(18)8-7-12-5-4-6-13(11-12)17(19)20/h4-8,11H,9-10H2,1-3H3,(H,16,18)/b8-7+
InChIKeyRABHVEZSKMLFLP-BQYQJAHWSA-N
MW308.40 g/mol
LogP3.26
Rot. Bonds6

About (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2283739) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID2283739
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)SCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)21-10-9-16-14(18)8-7-12-5-4-6-13(11-12)17(19)20/h4-8,11H,9-10H2,1-3H3,(H,16,18)/b8-7+
InChIKeyRABHVEZSKMLFLP-BQYQJAHWSA-N
XLogP3.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594345
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72687167
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide (CID 2283739) is (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide is CC(C)(C)SCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is RABHVEZSKMLFLP-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2,3)21-10-9-16-14(18)8-7-12-5-4-6-13(11-12)17(19)20/h4-8,11H,9-10H2,1-3H3,(H,16,18)/b8-7+.
What are the key properties of (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 308.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2283739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).