2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile

C15H19N3O5S — CID 133405752

IUPAC2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
SMILESCS(=O)(=O)CC1(CNc2ccc([N+](=O)[O-])cc2C#N)CCOCC1
InChIInChI=1S/C15H19N3O5S/c1-24(21,22)11-15(4-6-23-7-5-15)10-17-14-3-2-13(18(19)20)8-12(14)9-16/h2-3,8,17H,4-7,10-11H2,1H3
InChIKeyQZJVSHLYIXAGOX-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.72
Rot. Bonds6

About 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile

2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile (PubChem CID 133405752) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
PubChem CID133405752
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
SMILESCS(=O)(=O)CC1(CNc2ccc([N+](=O)[O-])cc2C#N)CCOCC1
InChIInChI=1S/C15H19N3O5S/c1-24(21,22)11-15(4-6-23-7-5-15)10-17-14-3-2-13(18(19)20)8-12(14)9-16/h2-3,8,17H,4-7,10-11H2,1H3
InChIKeyQZJVSHLYIXAGOX-UHFFFAOYSA-N
XLogP1.72
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133405796
1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone
CID 100760116
2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile
CID 133405829
5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
CID 139017550
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine
CID 133405865
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile (CID 133405752) is 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile is CS(=O)(=O)CC1(CNc2ccc([N+](=O)[O-])cc2C#N)CCOCC1.
What is the InChIKey of 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile?
The InChIKey is QZJVSHLYIXAGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-24(21,22)11-15(4-6-23-7-5-15)10-17-14-3-2-13(18(19)20)8-12(14)9-16/h2-3,8,17H,4-7,10-11H2,1H3.
What are the key properties of 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile?
2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile has a molecular weight of 353.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 133405752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).