(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide

C16H20N2O3S — CID 94101564

IUPAC(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSC1CCCC1
InChIInChI=1S/C16H20N2O3S/c19-16(17-11-12-22-15-3-1-2-4-15)10-7-13-5-8-14(9-6-13)18(20)21/h5-10,15H,1-4,11-12H2,(H,17,19)/b10-7+
InChIKeyHVLKCEMNHOSSLH-JXMROGBWSA-N
MW320.41 g/mol
LogP3.40
Rot. Bonds7

About (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 94101564) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID94101564
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSC1CCCC1
InChIInChI=1S/C16H20N2O3S/c19-16(17-11-12-22-15-3-1-2-4-15)10-7-13-5-8-14(9-6-13)18(20)21/h5-10,15H,1-4,11-12H2,(H,17,19)/b10-7+
InChIKeyHVLKCEMNHOSSLH-JXMROGBWSA-N
XLogP3.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.40
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)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2176425
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-3-(4-nitrophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
CID 104971706
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate
CID 72689174
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122277976

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 94101564) is (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSC1CCCC1.
What is the InChIKey of (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is HVLKCEMNHOSSLH-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-16(17-11-12-22-15-3-1-2-4-15)10-7-13-5-8-14(9-6-13)18(20)21/h5-10,15H,1-4,11-12H2,(H,17,19)/b10-7+.
What are the key properties of (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 320.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 94101564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).