N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide

C12H12N4O5S — CID 90513127

IUPACN-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C12H12N4O5S/c1-22(20,21)15-6-9(7-15)12(17)14-11-3-2-10(16(18)19)4-8(11)5-13/h2-4,9H,6-7H2,1H3,(H,14,17)
InChIKeyYWECQGAUDLZEAD-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.30
Rot. Bonds4

About N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide

N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 90513127) has the molecular formula C12H12N4O5S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide
PubChem CID90513127
Molecular FormulaC12H12N4O5S
Molecular Weight324.32 g/mol
Exact Mass324.05
IUPAC NameN-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C12H12N4O5S/c1-22(20,21)15-6-9(7-15)12(17)14-11-3-2-10(16(18)19)4-8(11)5-13/h2-4,9H,6-7H2,1H3,(H,14,17)
InChIKeyYWECQGAUDLZEAD-UHFFFAOYSA-N
XLogP0.30
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 19583470
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
CID 133385681
2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 116675682
N-(2-cyano-4-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028928
N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892949
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
N-(2-cyano-4-nitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577518
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide (CID 90513127) is N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)C1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is YWECQGAUDLZEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S/c1-22(20,21)15-6-9(7-15)12(17)14-11-3-2-10(16(18)19)4-8(11)5-13/h2-4,9H,6-7H2,1H3,(H,14,17).
What are the key properties of N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide?
N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 324.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 90513127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).