N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide

C13H18N2O3S — CID 2269293

IUPACN-(2-tert-butylsulfanylethyl)-3-nitrobenzamide
SMILESCC(C)(C)SCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)19-8-7-14-12(16)10-5-4-6-11(9-10)15(17)18/h4-6,9H,7-8H2,1-3H3,(H,14,16)
InChIKeyVCRKHWVESRJFNK-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.86
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide

N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide (PubChem CID 2269293) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-3-nitrobenzamide
PubChem CID2269293
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-(2-tert-butylsulfanylethyl)-3-nitrobenzamide
SMILESCC(C)(C)SCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)19-8-7-14-12(16)10-5-4-6-11(9-10)15(17)18/h4-6,9H,7-8H2,1-3H3,(H,14,16)
InChIKeyVCRKHWVESRJFNK-UHFFFAOYSA-N
XLogP2.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide (CID 2269293) is N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide is CC(C)(C)SCCNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide?
The InChIKey is VCRKHWVESRJFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,3)19-8-7-14-12(16)10-5-4-6-11(9-10)15(17)18/h4-6,9H,7-8H2,1-3H3,(H,14,16).
What are the key properties of N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide?
N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide has a molecular weight of 282.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-3-nitrobenzamide is sourced from PubChem (CID 2269293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).