5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide

C18H14N2O3S — CID 102051451

IUPAC5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cc([N+](=O)[O-])ccc1SC#Cc1ccccc1
InChIInChI=1S/C18H14N2O3S/c1-2-11-19-18(21)16-13-15(20(22)23)8-9-17(16)24-12-10-14-6-4-3-5-7-14/h2-9,13H,1,11H2,(H,19,21)
InChIKeyGTGYTKROJYQJNE-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.61
Rot. Bonds5

About 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide

5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide (PubChem CID 102051451) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide
PubChem CID102051451
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cc([N+](=O)[O-])ccc1SC#Cc1ccccc1
InChIInChI=1S/C18H14N2O3S/c1-2-11-19-18(21)16-13-15(20(22)23)8-9-17(16)24-12-10-14-6-4-3-5-7-14/h2-9,13H,1,11H2,(H,19,21)
InChIKeyGTGYTKROJYQJNE-UHFFFAOYSA-N
XLogP3.61
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073
3-nitro-N-prop-2-enylbenzamide
CID 2832220
6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide
CID 75413903
4-nitro-N-prop-2-enylquinoline-2-carboxamide
CID 67636234
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 46629733
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide
CID 75443336
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide?
The IUPAC name of 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide (CID 102051451) is 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide.
What is the SMILES notation for 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide?
The canonical SMILES for 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide is C=CCNC(=O)c1cc([N+](=O)[O-])ccc1SC#Cc1ccccc1.
What is the InChIKey of 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide?
The InChIKey is GTGYTKROJYQJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-2-11-19-18(21)16-13-15(20(22)23)8-9-17(16)24-12-10-14-6-4-3-5-7-14/h2-9,13H,1,11H2,(H,19,21).
What are the key properties of 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide?
5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide has a molecular weight of 338.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide is sourced from PubChem (CID 102051451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).