4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide

C12H17N3O4S — CID 115621276

IUPAC4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCCCS(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-13-10-5-4-9(8-11(10)15(17)18)12(16)14-6-3-7-20(2)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyZXNYMOVJDJXNOD-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.13
Rot. Bonds7

About 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide

4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide (PubChem CID 115621276) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide
PubChem CID115621276
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCCCS(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-13-10-5-4-9(8-11(10)15(17)18)12(16)14-6-3-7-20(2)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyZXNYMOVJDJXNOD-UHFFFAOYSA-N
XLogP1.13
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.13
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-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
CID 106241069
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
4-(methylamino)-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 115670988
N-[3-(dimethylamino)propyl]-4-hydrazinyl-3-nitrobenzamide
CID 62249235
N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide
CID 62682681
4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide
CID 37295705
4-hydrazinyl-3-nitro-N-propylbenzamide
CID 62237139
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide (CID 115621276) is 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide is CNc1ccc(C(=O)NCCCS(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide?
The InChIKey is ZXNYMOVJDJXNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-13-10-5-4-9(8-11(10)15(17)18)12(16)14-6-3-7-20(2)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide?
4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide has a molecular weight of 299.35 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 115621276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).