3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide

C18H18N2O4S — CID 40623896

IUPAC3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
SMILESO=C(NC[C@H]1CCCO1)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O4S/c21-18(19-12-14-5-4-10-24-14)13-8-9-17(16(11-13)20(22)23)25-15-6-2-1-3-7-15/h1-3,6-9,11,14H,4-5,10,12H2,(H,19,21)/t14-/m1/s1
InChIKeyJMCDJPNPLXKXCH-CQSZACIVSA-N
MW358.42 g/mol
LogP3.65
Rot. Bonds6

About 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide

3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide (PubChem CID 40623896) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
PubChem CID40623896
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
SMILESO=C(NC[C@H]1CCCO1)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O4S/c21-18(19-12-14-5-4-10-24-14)13-8-9-17(16(11-13)20(22)23)25-15-6-2-1-3-7-15/h1-3,6-9,11,14H,4-5,10,12H2,(H,19,21)/t14-/m1/s1
InChIKeyJMCDJPNPLXKXCH-CQSZACIVSA-N
XLogP3.65
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.65
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

4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
CID 3442422
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
3-acetamido-4-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)benzamide
CID 4304118
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3522283
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide?
The IUPAC name of 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide (CID 40623896) is 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide.
What is the SMILES notation for 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide?
The canonical SMILES for 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide is O=C(NC[C@H]1CCCO1)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide?
The InChIKey is JMCDJPNPLXKXCH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-18(19-12-14-5-4-10-24-14)13-8-9-17(16(11-13)20(22)23)25-15-6-2-1-3-7-15/h1-3,6-9,11,14H,4-5,10,12H2,(H,19,21)/t14-/m1/s1.
What are the key properties of 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide?
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide has a molecular weight of 358.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide is sourced from PubChem (CID 40623896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).