4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide

C16H16N2O4S — CID 7579302

IUPAC4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide
SMILESCCSc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C16H16N2O4S/c1-3-23-13-7-4-11(5-8-13)16(19)17-14-10-12(18(20)21)6-9-15(14)22-2/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyWLPSAHNUFPBNFD-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.97
Rot. Bonds6

About 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide

4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide (PubChem CID 7579302) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide
PubChem CID7579302
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide
SMILESCCSc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C16H16N2O4S/c1-3-23-13-7-4-11(5-8-13)16(19)17-14-10-12(18(20)21)6-9-15(14)22-2/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyWLPSAHNUFPBNFD-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide?
The IUPAC name of 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide (CID 7579302) is 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide.
What is the SMILES notation for 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide?
The canonical SMILES for 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide is CCSc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide?
The InChIKey is WLPSAHNUFPBNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-3-23-13-7-4-11(5-8-13)16(19)17-14-10-12(18(20)21)6-9-15(14)22-2/h4-10H,3H2,1-2H3,(H,17,19).
What are the key properties of 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide?
4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide has a molecular weight of 332.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-(2-methoxy-5-nitrophenyl)benzamide is sourced from PubChem (CID 7579302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).