N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide

C16H16N2O4S — CID 2943014

IUPACN-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C16H16N2O4S/c1-11(23-13-6-4-3-5-7-13)16(19)17-14-10-12(18(20)21)8-9-15(14)22-2/h3-11H,1-2H3,(H,17,19)
InChIKeyQKPWWQJDQMZWIW-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.72
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide

N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide (PubChem CID 2943014) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide
PubChem CID2943014
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C16H16N2O4S/c1-11(23-13-6-4-3-5-7-13)16(19)17-14-10-12(18(20)21)8-9-15(14)22-2/h3-11H,1-2H3,(H,17,19)
InChIKeyQKPWWQJDQMZWIW-UHFFFAOYSA-N
XLogP3.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide (CID 2943014) is N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccccc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide?
The InChIKey is QKPWWQJDQMZWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11(23-13-6-4-3-5-7-13)16(19)17-14-10-12(18(20)21)8-9-15(14)22-2/h3-11H,1-2H3,(H,17,19).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide?
N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide has a molecular weight of 332.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-phenylsulfanylpropanamide is sourced from PubChem (CID 2943014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).