2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide

C12H12N2O4S — CID 755948

IUPAC2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
SMILESCc1c(C(=O)N[C@H]2CCSC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S/c1-7-8(3-2-4-10(7)14(17)18)11(15)13-9-5-6-19-12(9)16/h2-4,9H,5-6H2,1H3,(H,13,15)/t9-/m0/s1
InChIKeyDEQRGPSFELFOPP-VIFPVBQESA-N
MW280.30 g/mol
LogP1.67
Rot. Bonds3

About 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide

2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide (PubChem CID 755948) has the molecular formula C12H12N2O4S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
PubChem CID755948
Molecular FormulaC12H12N2O4S
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
SMILESCc1c(C(=O)N[C@H]2CCSC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S/c1-7-8(3-2-4-10(7)14(17)18)11(15)13-9-5-6-19-12(9)16/h2-4,9H,5-6H2,1H3,(H,13,15)/t9-/m0/s1
InChIKeyDEQRGPSFELFOPP-VIFPVBQESA-N
XLogP1.67
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.67
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]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

2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
2-methyl-3-nitro-N-[(3R)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95234327
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
CID 4100443
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide
CID 3113374
2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide
CID 108734181
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556205
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120602042

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide (CID 755948) is 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide is Cc1c(C(=O)N[C@H]2CCSC2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide?
The InChIKey is DEQRGPSFELFOPP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7-8(3-2-4-10(7)14(17)18)11(15)13-9-5-6-19-12(9)16/h2-4,9H,5-6H2,1H3,(H,13,15)/t9-/m0/s1.
What are the key properties of 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide?
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide has a molecular weight of 280.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide is sourced from PubChem (CID 755948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).