N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide

C11H15N3O5S — CID 119504304

IUPACN-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCNCCNC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H15N3O5S/c1-12-3-4-13-11(15)8-5-9(14(16)17)7-10(6-8)20(2,18)19/h5-7,12H,3-4H2,1-2H3,(H,13,15)
InChIKeyPMBLLIWLYDLTCD-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.05
Rot. Bonds6

About N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide

N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 119504304) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide
PubChem CID119504304
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC NameN-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCNCCNC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H15N3O5S/c1-12-3-4-13-11(15)8-5-9(14(16)17)7-10(6-8)20(2,18)19/h5-7,12H,3-4H2,1-2H3,(H,13,15)
InChIKeyPMBLLIWLYDLTCD-UHFFFAOYSA-N
XLogP-0.05
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394489
3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 47855094
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47893030
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride
CID 14723805
N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47847842

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide (CID 119504304) is N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide is CNCCNC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is PMBLLIWLYDLTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-12-3-4-13-11(15)8-5-9(14(16)17)7-10(6-8)20(2,18)19/h5-7,12H,3-4H2,1-2H3,(H,13,15).
What are the key properties of N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide?
N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 301.32 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 119504304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).