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

C13H16N2O5S — CID 7260205

IUPACN-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c1-13(7-8-21(19,20)9-13)14(2)12(16)10-3-5-11(6-4-10)15(17)18/h3-6H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyMASCMZFXHRXBCQ-ZDUSSCGKSA-N
MW312.35 g/mol
LogP1.24
Rot. Bonds3

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

N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide (PubChem CID 7260205) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
PubChem CID7260205
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC NameN-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c1-13(7-8-21(19,20)9-13)14(2)12(16)10-3-5-11(6-4-10)15(17)18/h3-6H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyMASCMZFXHRXBCQ-ZDUSSCGKSA-N
XLogP1.24
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.24
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-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
N-methyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7452402
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)thiourea
CID 3753811
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2941035
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
4-nitrobenzoate;vanadium
CID 172712620
N-methyl-N-(1-methylcyclohexyl)-4-nitroaniline
CID 126549261

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide?
The IUPAC name of N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide (CID 7260205) is N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide is CN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide?
The InChIKey is MASCMZFXHRXBCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-13(7-8-21(19,20)9-13)14(2)12(16)10-3-5-11(6-4-10)15(17)18/h3-6H,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide?
N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide has a molecular weight of 312.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 7260205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).