N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C16H15ClN2O3S — CID 1319412

IUPACN-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1Cl
InChIInChI=1S/C16H15ClN2O3S/c17-15-4-2-1-3-13(15)9-18-16(20)11-23-10-12-5-7-14(8-6-12)19(21)22/h1-8H,9-11H2,(H,18,20)
InChIKeyMEMFYIQDOPCVOC-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.80
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 1319412) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID1319412
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1Cl
InChIInChI=1S/C16H15ClN2O3S/c17-15-4-2-1-3-13(15)9-18-16(20)11-23-10-12-5-7-14(8-6-12)19(21)22/h1-8H,9-11H2,(H,18,20)
InChIKeyMEMFYIQDOPCVOC-UHFFFAOYSA-N
XLogP3.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.80
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-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 1319412) is N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is MEMFYIQDOPCVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c17-15-4-2-1-3-13(15)9-18-16(20)11-23-10-12-5-7-14(8-6-12)19(21)22/h1-8H,9-11H2,(H,18,20).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 350.83 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 1319412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).