N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide

C12H14N2O5S — CID 7259784

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
SMILESCN(C(=O)c1ccccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S/c1-13(9-6-7-20(18,19)8-9)12(15)10-4-2-3-5-11(10)14(16)17/h2-5,9H,6-8H2,1H3/t9-/m0/s1
InChIKeyRRGLJLZJHURFMO-VIFPVBQESA-N
MW298.32 g/mol
LogP0.85
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide (PubChem CID 7259784) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
PubChem CID7259784
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
SMILESCN(C(=O)c1ccccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S/c1-13(9-6-7-20(18,19)8-9)12(15)10-4-2-3-5-11(10)14(16)17/h2-5,9H,6-8H2,1H3/t9-/m0/s1
InChIKeyRRGLJLZJHURFMO-VIFPVBQESA-N
XLogP0.85
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
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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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
CID 7186554
3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
CID 115548590
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 3718652
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64865935
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide (CID 7259784) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide is CN(C(=O)c1ccccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide?
The InChIKey is RRGLJLZJHURFMO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-13(9-6-7-20(18,19)8-9)12(15)10-4-2-3-5-11(10)14(16)17/h2-5,9H,6-8H2,1H3/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide has a molecular weight of 298.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 7259784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).