4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide

C17H18N2O3S — CID 60528428

IUPAC4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCCSCc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H18N2O3S/c1-3-23-11-13-7-9-14(10-8-13)17(20)18-15-5-4-6-16(12(15)2)19(21)22/h4-10H,3,11H2,1-2H3,(H,18,20)
InChIKeyVJFDQXFKZATHME-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.41
Rot. Bonds6

About 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide

4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide (PubChem CID 60528428) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
PubChem CID60528428
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCCSCc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H18N2O3S/c1-3-23-11-13-7-9-14(10-8-13)17(20)18-15-5-4-6-16(12(15)2)19(21)22/h4-10H,3,11H2,1-2H3,(H,18,20)
InChIKeyVJFDQXFKZATHME-UHFFFAOYSA-N
XLogP4.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.41
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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Related Compounds

4-(aminomethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43708480
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
N-(2-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070
4-(2-ethoxyethoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 17112581
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194
N-(2-methyl-3-nitrophenyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 26796676
4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 58111637
4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 4948152
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635
6-chloro-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide
CID 9395574
3-iodo-4-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 5186267

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide (CID 60528428) is 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide is CCSCc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The InChIKey is VJFDQXFKZATHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-23-11-13-7-9-14(10-8-13)17(20)18-15-5-4-6-16(12(15)2)19(21)22/h4-10H,3,11H2,1-2H3,(H,18,20).
What are the key properties of 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide?
4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide has a molecular weight of 330.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 60528428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).