2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline

C15H22N2O5S — CID 133405868

IUPAC2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCC1(CS(C)(=O)=O)CCOCC1
InChIInChI=1S/C15H22N2O5S/c1-12-9-13(17(18)19)3-4-14(12)16-10-15(11-23(2,20)21)5-7-22-8-6-15/h3-4,9,16H,5-8,10-11H2,1-2H3
InChIKeyAZRJUKODSUKJML-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.16
Rot. Bonds6

About 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline

2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline (PubChem CID 133405868) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
PubChem CID133405868
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCC1(CS(C)(=O)=O)CCOCC1
InChIInChI=1S/C15H22N2O5S/c1-12-9-13(17(18)19)3-4-14(12)16-10-15(11-23(2,20)21)5-7-22-8-6-15/h3-4,9,16H,5-8,10-11H2,1-2H3
InChIKeyAZRJUKODSUKJML-UHFFFAOYSA-N
XLogP2.16
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.16
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-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
CID 133405752
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
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
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine
CID 133405865
2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824277
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile
CID 133405829
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
[1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate
CID 178113789

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline?
The IUPAC name of 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline (CID 133405868) is 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline.
What is the SMILES notation for 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline?
The canonical SMILES for 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCC1(CS(C)(=O)=O)CCOCC1.
What is the InChIKey of 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline?
The InChIKey is AZRJUKODSUKJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-12-9-13(17(18)19)3-4-14(12)16-10-15(11-23(2,20)21)5-7-22-8-6-15/h3-4,9,16H,5-8,10-11H2,1-2H3.
What are the key properties of 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline?
2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline has a molecular weight of 342.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline is sourced from PubChem (CID 133405868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).