4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide

C15H14N2O3S — CID 78891109

IUPAC4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O3S/c1-21-13-8-6-11(7-9-13)15(18)16-10-12-4-2-3-5-14(12)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyKZGARUOTVVGOPY-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.25
Rot. Bonds5

About 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide

4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide (PubChem CID 78891109) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide
PubChem CID78891109
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O3S/c1-21-13-8-6-11(7-9-13)15(18)16-10-12-4-2-3-5-14(12)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyKZGARUOTVVGOPY-UHFFFAOYSA-N
XLogP3.25
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.25
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'}

Analyze 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 60979424
(2-nitrophenyl)methylcarbamic acid
CID 18621803
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
N-[[2-(methanesulfonamido)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78875776
3-(methoxymethyl)-N-[(2-nitrophenyl)methyl]benzamide
CID 87004965
N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607472
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide (CID 78891109) is 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide is CSc1ccc(C(=O)NCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide?
The InChIKey is KZGARUOTVVGOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-21-13-8-6-11(7-9-13)15(18)16-10-12-4-2-3-5-14(12)17(19)20/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide?
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide has a molecular weight of 302.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 78891109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).