N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C17H18N2O3S — CID 806249

IUPACN-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H18N2O3S/c1-12-4-3-5-16(13(12)2)18-17(20)11-23-10-14-6-8-15(9-7-14)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyYSZYXADBYLXYFM-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.08
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 806249) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID806249
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H18N2O3S/c1-12-4-3-5-16(13(12)2)18-17(20)11-23-10-14-6-8-15(9-7-14)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyYSZYXADBYLXYFM-UHFFFAOYSA-N
XLogP4.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 806249) is N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is Cc1cccc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is YSZYXADBYLXYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-4-3-5-16(13(12)2)18-17(20)11-23-10-14-6-8-15(9-7-14)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 806249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).