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

C14H20N2O3S — CID 2283818

IUPACN-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCSC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-10-5-6-11(9-12(10)16(18)19)13(17)15-7-8-20-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,17)
InChIKeyKULYWHNSUOVYNB-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.16
Rot. Bonds5

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

N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide (PubChem CID 2283818) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide
PubChem CID2283818
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCSC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-10-5-6-11(9-12(10)16(18)19)13(17)15-7-8-20-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,17)
InChIKeyKULYWHNSUOVYNB-UHFFFAOYSA-N
XLogP3.16
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.16
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)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide (CID 2283818) is N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCSC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide?
The InChIKey is KULYWHNSUOVYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-5-6-11(9-12(10)16(18)19)13(17)15-7-8-20-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,17).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide?
N-(2-tert-butylsulfanylethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 296.39 g/mol, XLogP of 3.16, 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-methyl-3-nitrobenzamide is sourced from PubChem (CID 2283818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).