N-methylsulfonyl-3,5-dinitrobenzamide

C8H7N3O7S — CID 90139670

IUPACN-methylsulfonyl-3,5-dinitrobenzamide
SMILESCS(=O)(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O7S/c1-19(17,18)9-8(12)5-2-6(10(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,9,12)
InChIKeyXZTZWEYKIGRKJY-UHFFFAOYSA-N
MW289.23 g/mol
LogP0.19
Rot. Bonds4

About N-methylsulfonyl-3,5-dinitrobenzamide

N-methylsulfonyl-3,5-dinitrobenzamide (PubChem CID 90139670) has the molecular formula C8H7N3O7S and a molecular weight of 289.23 g/mol. Its IUPAC name is N-methylsulfonyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-methylsulfonyl-3,5-dinitrobenzamide
PubChem CID90139670
Molecular FormulaC8H7N3O7S
Molecular Weight289.23 g/mol
Exact Mass289.00
IUPAC NameN-methylsulfonyl-3,5-dinitrobenzamide
SMILESCS(=O)(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O7S/c1-19(17,18)9-8(12)5-2-6(10(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,9,12)
InChIKeyXZTZWEYKIGRKJY-UHFFFAOYSA-N
XLogP0.19
TPSA149.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
N-acetyl-3,5-dinitrobenzamide
CID 142668942
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide
CID 119504304
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
(3,5-dinitrobenzoyl)carbamodithioic acid
CID 51059464
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47852112

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-3,5-dinitrobenzamide?
The IUPAC name of N-methylsulfonyl-3,5-dinitrobenzamide (CID 90139670) is N-methylsulfonyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-methylsulfonyl-3,5-dinitrobenzamide?
The canonical SMILES for N-methylsulfonyl-3,5-dinitrobenzamide is CS(=O)(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-methylsulfonyl-3,5-dinitrobenzamide?
The InChIKey is XZTZWEYKIGRKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O7S/c1-19(17,18)9-8(12)5-2-6(10(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,9,12).
What are the key properties of N-methylsulfonyl-3,5-dinitrobenzamide?
N-methylsulfonyl-3,5-dinitrobenzamide has a molecular weight of 289.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-3,5-dinitrobenzamide is sourced from PubChem (CID 90139670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).