3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide

C12H17N3O5S — CID 62681723

IUPAC3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
SMILESCCNc1cc(C(=O)NCCS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-3-13-10-8-9(4-5-11(10)15(17)18)12(16)14-6-7-21(2,19)20/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyGINBKOMIYZSLHK-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.80
Rot. Bonds7

About 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide

3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide (PubChem CID 62681723) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
PubChem CID62681723
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
SMILESCCNc1cc(C(=O)NCCS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-3-13-10-8-9(4-5-11(10)15(17)18)12(16)14-6-7-21(2,19)20/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyGINBKOMIYZSLHK-UHFFFAOYSA-N
XLogP0.80
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63963591
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide
CID 66356109
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
3-(ethylamino)-N-(2-methoxyethyl)-N-methyl-4-nitrobenzamide
CID 62680516
3-(ethylamino)-N-hexan-3-yl-4-nitrobenzamide
CID 62680325
3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide
CID 80715844
N-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide?
The IUPAC name of 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide (CID 62681723) is 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide.
What is the SMILES notation for 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide?
The canonical SMILES for 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide is CCNc1cc(C(=O)NCCS(C)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide?
The InChIKey is GINBKOMIYZSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-3-13-10-8-9(4-5-11(10)15(17)18)12(16)14-6-7-21(2,19)20/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide?
3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide has a molecular weight of 315.35 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide is sourced from PubChem (CID 62681723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).