2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide

C16H16N2O5S — CID 27990756

IUPAC2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C16H16N2O5S/c1-10-7-8-12(24(3,22)23)9-14(10)17-16(19)13-5-4-6-15(11(13)2)18(20)21/h4-9H,1-3H3,(H,17,19)
InChIKeySKHZHTNKRIWIJF-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.87
Rot. Bonds4

About 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide

2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide (PubChem CID 27990756) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide
PubChem CID27990756
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C16H16N2O5S/c1-10-7-8-12(24(3,22)23)9-14(10)17-16(19)13-5-4-6-15(11(13)2)18(20)21/h4-9H,1-3H3,(H,17,19)
InChIKeySKHZHTNKRIWIJF-UHFFFAOYSA-N
XLogP2.87
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-chloro-N-(2-methyl-3-nitrophenyl)-5-methylsulfonylbenzamide
CID 43012309
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide
CID 108786368
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
2-amino-N-(5-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 115678487
2,3-dimethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 30951453
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide
CID 60534688
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-methyl-3-nitrobenzamide
CID 26891825
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide (CID 27990756) is 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide is Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide?
The InChIKey is SKHZHTNKRIWIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-10-7-8-12(24(3,22)23)9-14(10)17-16(19)13-5-4-6-15(11(13)2)18(20)21/h4-9H,1-3H3,(H,17,19).
What are the key properties of 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide?
2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide has a molecular weight of 348.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 27990756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).