N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

C14H18N2O6S — CID 31880581

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6S/c1-10-7-11(3-4-12(10)16(18)19)22-8-13(17)15-14(2)5-6-23(20,21)9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17)/t14-/m0/s1
InChIKeyMGYGVWHGMZNKQC-AWEZNQCLSA-N
MW342.37 g/mol
LogP0.98
Rot. Bonds5

About N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 31880581) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID31880581
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6S/c1-10-7-11(3-4-12(10)16(18)19)22-8-13(17)15-14(2)5-6-23(20,21)9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17)/t14-/m0/s1
InChIKeyMGYGVWHGMZNKQC-AWEZNQCLSA-N
XLogP0.98
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825
2-(3,5-dichlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7848446
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
4-methyl-2-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzamide
CID 31522879
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569084
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570596
3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 62681284
1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119113831
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (CID 31880581) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is MGYGVWHGMZNKQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-10-7-11(3-4-12(10)16(18)19)22-8-13(17)15-14(2)5-6-23(20,21)9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17)/t14-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 342.37 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 31880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).