N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride

C11H16ClN3O3S — CID 119502893

IUPACN-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
SMILESCNCCNC(=O)c1ccc(SC)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H15N3O3S.ClH/c1-12-5-6-13-11(15)8-3-4-10(18-2)9(7-8)14(16)17;/h3-4,7,12H,5-6H2,1-2H3,(H,13,15);1H
InChIKeyKLPFCGOQELAAQI-UHFFFAOYSA-N
MW305.79 g/mol
LogP1.69
Rot. Bonds6

About N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride

N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride (PubChem CID 119502893) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
PubChem CID119502893
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC NameN-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
SMILESCNCCNC(=O)c1ccc(SC)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H15N3O3S.ClH/c1-12-5-6-13-11(15)8-3-4-10(18-2)9(7-8)14(16)17;/h3-4,7,12H,5-6H2,1-2H3,(H,13,15);1H
InChIKeyKLPFCGOQELAAQI-UHFFFAOYSA-N
XLogP1.69
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112834210
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 115877899
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride (CID 119502893) is N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride is CNCCNC(=O)c1ccc(SC)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
The InChIKey is KLPFCGOQELAAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S.ClH/c1-12-5-6-13-11(15)8-3-4-10(18-2)9(7-8)14(16)17;/h3-4,7,12H,5-6H2,1-2H3,(H,13,15);1H.
What are the key properties of N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride?
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride has a molecular weight of 305.79 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119502893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).