N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide

C15H14N2O4S — CID 7565243

IUPACN-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide
SMILESCOc1ccc(NC(=O)c2cccc(SC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4S/c1-21-11-6-7-13(14(9-11)17(19)20)16-15(18)10-4-3-5-12(8-10)22-2/h3-9H,1-2H3,(H,16,18)
InChIKeyVHSJUOYQTHVKJR-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.58
Rot. Bonds5

About N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide

N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide (PubChem CID 7565243) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide
PubChem CID7565243
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide
SMILESCOc1ccc(NC(=O)c2cccc(SC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4S/c1-21-11-6-7-13(14(9-11)17(19)20)16-15(18)10-4-3-5-12(8-10)22-2/h3-9H,1-2H3,(H,16,18)
InChIKeyVHSJUOYQTHVKJR-UHFFFAOYSA-N
XLogP3.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.58
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

4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
N-(4-methoxy-2-nitrophenyl)-3-(phenylsulfamoyl)benzamide
CID 19257356
3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 23370079
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 31983699
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
N-[2-methoxy-4-[3-methoxy-4-[(3-methylsulfanylbenzoyl)amino]phenyl]phenyl]-3-methylsulfanylbenzamide
CID 43980864
N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 16740302
6-bromo-N-(4-methoxy-2-nitrophenyl)pyridine-2-carboxamide
CID 103889560

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide (CID 7565243) is N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide is COc1ccc(NC(=O)c2cccc(SC)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide?
The InChIKey is VHSJUOYQTHVKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-21-11-6-7-13(14(9-11)17(19)20)16-15(18)10-4-3-5-12(8-10)22-2/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide?
N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide has a molecular weight of 318.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide is sourced from PubChem (CID 7565243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).