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

C15H14N2O4S — CID 2227244

IUPACN-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1SC
InChIInChI=1S/C15H14N2O4S/c1-21-13-8-7-10(17(19)20)9-12(13)16-15(18)11-5-3-4-6-14(11)22-2/h3-9H,1-2H3,(H,16,18)
InChIKeyISWLSMWHPQTYRJ-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.58
Rot. Bonds5

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

N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide (PubChem CID 2227244) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide
PubChem CID2227244
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1SC
InChIInChI=1S/C15H14N2O4S/c1-21-13-8-7-10(17(19)20)9-12(13)16-15(18)11-5-3-4-6-14(11)22-2/h3-9H,1-2H3,(H,16,18)
InChIKeyISWLSMWHPQTYRJ-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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide (CID 2227244) is N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1SC.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide?
The InChIKey is ISWLSMWHPQTYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-21-13-8-7-10(17(19)20)9-12(13)16-15(18)11-5-3-4-6-14(11)22-2/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide?
N-(2-methoxy-5-nitrophenyl)-2-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-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 2227244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).