N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide

C14H20N2O4S — CID 103800350

IUPACN-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
SMILESCCC(CC)(CNC(=O)c1cccc([N+](=O)[O-])c1O)SC
InChIInChI=1S/C14H20N2O4S/c1-4-14(5-2,21-3)9-15-13(18)10-7-6-8-11(12(10)17)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18)
InChIKeyMFTLBEPRVOJQLJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.95
Rot. Bonds7

About N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide

N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide (PubChem CID 103800350) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
PubChem CID103800350
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
SMILESCCC(CC)(CNC(=O)c1cccc([N+](=O)[O-])c1O)SC
InChIInChI=1S/C14H20N2O4S/c1-4-14(5-2,21-3)9-15-13(18)10-7-6-8-11(12(10)17)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18)
InChIKeyMFTLBEPRVOJQLJ-UHFFFAOYSA-N
XLogP2.95
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
CID 58418423
CID 58418423
2-amino-N-(2-ethyl-2-methylsulfanylbutyl)benzamide
CID 103822118
2-hydroxy-3-nitro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 20715419
N-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
CID 106253832
N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103800416
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide (CID 103800350) is N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide is CCC(CC)(CNC(=O)c1cccc([N+](=O)[O-])c1O)SC.
What is the InChIKey of N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide?
The InChIKey is MFTLBEPRVOJQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-14(5-2,21-3)9-15-13(18)10-7-6-8-11(12(10)17)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18).
What are the key properties of N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide?
N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide has a molecular weight of 312.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 103800350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).