2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide

C11H15N3O4S — CID 115616666

IUPAC2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCS(C)=O
InChIInChI=1S/C11H15N3O4S/c1-12-10-4-3-8(14(16)17)7-9(10)11(15)13-5-6-19(2)18/h3-4,7,12H,5-6H2,1-2H3,(H,13,15)
InChIKeyVDWFENJPAYDADO-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.74
Rot. Bonds6

About 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide

2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide (PubChem CID 115616666) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
PubChem CID115616666
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCS(C)=O
InChIInChI=1S/C11H15N3O4S/c1-12-10-4-3-8(14(16)17)7-9(10)11(15)13-5-6-19(2)18/h3-4,7,12H,5-6H2,1-2H3,(H,13,15)
InChIKeyVDWFENJPAYDADO-UHFFFAOYSA-N
XLogP0.74
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.74
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-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
CID 115729431
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 103097014
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide
CID 24532862
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide (CID 115616666) is 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCCS(C)=O.
What is the InChIKey of 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide?
The InChIKey is VDWFENJPAYDADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-12-10-4-3-8(14(16)17)7-9(10)11(15)13-5-6-19(2)18/h3-4,7,12H,5-6H2,1-2H3,(H,13,15).
What are the key properties of 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide?
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide has a molecular weight of 285.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide is sourced from PubChem (CID 115616666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).