N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide

C13H16N2O4S — CID 115877899

IUPACN-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NC2(CO)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-20-11-4-3-9(7-10(11)15(18)19)12(17)14-13(8-16)5-2-6-13/h3-4,7,16H,2,5-6,8H2,1H3,(H,14,17)
InChIKeyJJMSUEMFQHTSDC-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.96
Rot. Bonds5

About N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide

N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 115877899) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID115877899
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NC2(CO)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-20-11-4-3-9(7-10(11)15(18)19)12(17)14-13(8-16)5-2-6-13/h3-4,7,16H,2,5-6,8H2,1H3,(H,14,17)
InChIKeyJJMSUEMFQHTSDC-UHFFFAOYSA-N
XLogP1.96
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.96
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

1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-3-nitrobenzamide
CID 62517569
4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide
CID 62520955
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142
N-(1-ethylcyclobutyl)-3-fluoro-4-nitrobenzamide
CID 113248304
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide (CID 115877899) is N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NC2(CO)CCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is JJMSUEMFQHTSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20-11-4-3-9(7-10(11)15(18)19)12(17)14-13(8-16)5-2-6-13/h3-4,7,16H,2,5-6,8H2,1H3,(H,14,17).
What are the key properties of N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 296.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 115877899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).