2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide

C16H16N2O3S — CID 23381937

IUPAC2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide
SMILESCNC(=O)Cc1cc(SCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3S/c1-17-16(19)10-13-9-14(7-8-15(13)18(20)21)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyCNJVKNJNVUEPNF-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.18
Rot. Bonds6

About 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide

2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide (PubChem CID 23381937) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide
PubChem CID23381937
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide
SMILESCNC(=O)Cc1cc(SCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3S/c1-17-16(19)10-13-9-14(7-8-15(13)18(20)21)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyCNJVKNJNVUEPNF-UHFFFAOYSA-N
XLogP3.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.18
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 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide?
The IUPAC name of 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide (CID 23381937) is 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide.
What is the SMILES notation for 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide?
The canonical SMILES for 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide is CNC(=O)Cc1cc(SCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide?
The InChIKey is CNJVKNJNVUEPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-17-16(19)10-13-9-14(7-8-15(13)18(20)21)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,19).
What are the key properties of 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide?
2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide has a molecular weight of 316.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide is sourced from PubChem (CID 23381937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).