N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide

C12H14N2O5S — CID 7064223

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S/c1-13(11-6-7-20(18,19)8-11)12(15)9-2-4-10(5-3-9)14(16)17/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyXXSQBZOZXUTQEQ-NSHDSACASA-N
MW298.32 g/mol
LogP0.85
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide (PubChem CID 7064223) 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-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
PubChem CID7064223
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S/c1-13(11-6-7-20(18,19)8-11)12(15)9-2-4-10(5-3-9)14(16)17/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyXXSQBZOZXUTQEQ-NSHDSACASA-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

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
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
N-(1,1-dioxothiolan-3-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methylbenzamide
CID 24679445
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7111259
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99810570

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide (CID 7064223) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide is CN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide?
The InChIKey is XXSQBZOZXUTQEQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-13(11-6-7-20(18,19)8-11)12(15)9-2-4-10(5-3-9)14(16)17/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-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-4-nitrobenzamide is sourced from PubChem (CID 7064223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).