N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide

C13H17ClN2O3S — CID 2280198

IUPACN-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide
SMILESCC(C)(C)SCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O3S/c1-13(2,3)20-7-6-15-12(17)9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyVCNPNAJKLIJAIQ-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.51
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide

N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide (PubChem CID 2280198) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide
PubChem CID2280198
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide
SMILESCC(C)(C)SCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O3S/c1-13(2,3)20-7-6-15-12(17)9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyVCNPNAJKLIJAIQ-UHFFFAOYSA-N
XLogP3.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.51
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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Related Compounds

4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
4-Chloro-3-nitrobenzanilide
CID 96073
2-chloro-N-cyclooctyl-5-nitrobenzamide
CID 881088
N-allyl-3-chloro-4-nitrobenzamide
CID 1744671
2-chloro-N-cyclohexyl-5-nitrobenzamide
CID 711421
2-chloro-N-(4-chlorobenzyl)-5-nitrobenzamide
CID 881163
4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
CID 1369299
N-[2-(tert-butylsulfanyl)ethyl]-3-nitrobenzamide
CID 2269293
N-[2-(benzylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283168
N-[2-(tert-butylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283818
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2284919
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}-2-methyl-3-nitrobenzamide
CID 2288188

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide (CID 2280198) is N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide is CC(C)(C)SCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide?
The InChIKey is VCNPNAJKLIJAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-13(2,3)20-7-6-15-12(17)9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,6-7H2,1-3H3,(H,15,17).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide?
N-(2-tert-butylsulfanylethyl)-4-chloro-3-nitrobenzamide has a molecular weight of 316.81 g/mol, XLogP of 3.51, 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)-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 2280198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).