N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide

C14H12N2O4S — CID 122208395

IUPACN-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide
SMILESCS(=O)(=NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H12N2O4S/c1-21(20,13-8-3-2-4-9-13)15-14(17)11-6-5-7-12(10-11)16(18)19/h2-10H,1H3
InChIKeyUWBRDFLFJIPWHJ-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.89
Rot. Bonds3

About N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide

N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide (PubChem CID 122208395) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide
PubChem CID122208395
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC NameN-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide
SMILESCS(=O)(=NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H12N2O4S/c1-21(20,13-8-3-2-4-9-13)15-14(17)11-6-5-7-12(10-11)16(18)19/h2-10H,1H3
InChIKeyUWBRDFLFJIPWHJ-UHFFFAOYSA-N
XLogP2.89
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide
CID 2906200
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N-(methyl-oxo-phenyl-λ6-sulfanylidene)acetamide
CID 12033157
phenacyl 3-nitrobenzenesulfonate
CID 71336544
N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide
CID 10829426
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 134965880
benzamide;3-nitrobenzoic acid
CID 139144379

Frequently Asked Questions

What is the IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide?
The IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide (CID 122208395) is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide?
The canonical SMILES for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide is CS(=O)(=NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide?
The InChIKey is UWBRDFLFJIPWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-21(20,13-8-3-2-4-9-13)15-14(17)11-6-5-7-12(10-11)16(18)19/h2-10H,1H3.
What are the key properties of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide?
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide has a molecular weight of 304.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide is sourced from PubChem (CID 122208395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).