N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide

C13H16N2O4S — CID 90584271

IUPACN-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide
SMILESCOC1(CNC(=O)c2cccc([N+](=O)[O-])c2)CCSC1
InChIInChI=1S/C13H16N2O4S/c1-19-13(5-6-20-9-13)8-14-12(16)10-3-2-4-11(7-10)15(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,14,16)
InChIKeySWVNTINLRMINSG-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.85
Rot. Bonds5

About N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide

N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide (PubChem CID 90584271) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide
PubChem CID90584271
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide
SMILESCOC1(CNC(=O)c2cccc([N+](=O)[O-])c2)CCSC1
InChIInChI=1S/C13H16N2O4S/c1-19-13(5-6-20-9-13)8-14-12(16)10-3-2-4-11(7-10)15(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,14,16)
InChIKeySWVNTINLRMINSG-UHFFFAOYSA-N
XLogP1.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
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)-3-methoxythiolan-3-yl]methyl]naphthalene-1-carboxamide
CID 97414613
3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584342
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[(3-methoxythiolan-3-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 90584326
2-ethylsulfanyl-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584295
N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 97414576
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide
CID 103993332
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide (CID 90584271) is N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide is COC1(CNC(=O)c2cccc([N+](=O)[O-])c2)CCSC1.
What is the InChIKey of N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is SWVNTINLRMINSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-19-13(5-6-20-9-13)8-14-12(16)10-3-2-4-11(7-10)15(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,14,16).
What are the key properties of N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide?
N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 296.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiolan-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 90584271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).