N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

C19H19N3O3S — CID 7892949

IUPACN-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C
InChIInChI=1S/C19H19N3O3S/c1-11-7-12(2)14(4)19(13(11)3)26-10-18(23)21-17-6-5-16(22(24)25)8-15(17)9-20/h5-8H,10H2,1-4H3,(H,21,23)
InChIKeyBREULGJGDCPMOL-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.43
Rot. Bonds5

About N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (PubChem CID 7892949) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
PubChem CID7892949
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C
InChIInChI=1S/C19H19N3O3S/c1-11-7-12(2)14(4)19(13(11)3)26-10-18(23)21-17-6-5-16(22(24)25)8-15(17)9-20/h5-8H,10H2,1-4H3,(H,21,23)
InChIKeyBREULGJGDCPMOL-UHFFFAOYSA-N
XLogP4.43
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.43
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

N-(2-methoxy-5-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468662
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414
N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23905828
N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3438366
N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 5071488
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 134064971

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (CID 7892949) is N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is Cc1cc(C)c(C)c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The InChIKey is BREULGJGDCPMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-7-12(2)14(4)19(13(11)3)26-10-18(23)21-17-6-5-16(22(24)25)8-15(17)9-20/h5-8H,10H2,1-4H3,(H,21,23).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide has a molecular weight of 369.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is sourced from PubChem (CID 7892949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).