3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide

C12H15N3O5S — CID 115548590

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
SMILESCN(C(=O)c1cccc(N)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O5S/c1-14(8-5-6-21(19,20)7-8)12(16)9-3-2-4-10(13)11(9)15(17)18/h2-4,8H,5-7,13H2,1H3
InChIKeyKRWGPEDBBRLCSR-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.44
Rot. Bonds3

About 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide

3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide (PubChem CID 115548590) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
PubChem CID115548590
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
SMILESCN(C(=O)c1cccc(N)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O5S/c1-14(8-5-6-21(19,20)7-8)12(16)9-3-2-4-10(13)11(9)15(17)18/h2-4,8H,5-7,13H2,1H3
InChIKeyKRWGPEDBBRLCSR-UHFFFAOYSA-N
XLogP0.44
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64865935
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
3-amino-N,N-bis(cyclopropylmethyl)-2-nitrobenzamide
CID 115549135
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
3-amino-N-cyclopropyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 115548879

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide (CID 115548590) is 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide is CN(C(=O)c1cccc(N)c1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide?
The InChIKey is KRWGPEDBBRLCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-14(8-5-6-21(19,20)7-8)12(16)9-3-2-4-10(13)11(9)15(17)18/h2-4,8H,5-7,13H2,1H3.
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide has a molecular weight of 313.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 115548590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).