N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide

C13H16N2O4S — CID 83202866

IUPACN-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NOC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-20-12-7-6-9(8-11(12)15(17)18)13(16)14-19-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,16)
InChIKeyAYVPWHVIPAANTI-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.92
Rot. Bonds5

About N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide

N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 83202866) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
PubChem CID83202866
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NOC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-20-12-7-6-9(8-11(12)15(17)18)13(16)14-19-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,16)
InChIKeyAYVPWHVIPAANTI-UHFFFAOYSA-N
XLogP2.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

3,4-dichloro-N-cyclopentyloxy-5-nitrobenzamide
CID 107856497
N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119616130
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 119458125
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 115877899
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide (CID 83202866) is N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NOC2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is AYVPWHVIPAANTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20-12-7-6-9(8-11(12)15(17)18)13(16)14-19-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,16).
What are the key properties of N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide?
N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 296.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 83202866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).