2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine

C13H18N2O5S — CID 42950856

IUPAC2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C13H18N2O5S/c1-9-7-14(8-10(2)20-9)21(18,19)13-6-4-5-12(11(13)3)15(16)17/h4-6,9-10H,7-8H2,1-3H3
InChIKeyXEOPVXKVBRQTEH-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.70
Rot. Bonds3

About 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine

2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine (PubChem CID 42950856) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
PubChem CID42950856
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C13H18N2O5S/c1-9-7-14(8-10(2)20-9)21(18,19)13-6-4-5-12(11(13)3)15(16)17/h4-6,9-10H,7-8H2,1-3H3
InChIKeyXEOPVXKVBRQTEH-UHFFFAOYSA-N
XLogP1.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
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'}

Analyze 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
(2S,6R)-4-[5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylnaphthalen-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 27151755
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
CID 7574320
(2S,6S)-2,6-dimethyl-4-(2,3,4-trimethylphenyl)sulfonylmorpholine
CID 7177601
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine?
The IUPAC name of 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine (CID 42950856) is 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine.
What is the SMILES notation for 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine?
The canonical SMILES for 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CC(C)OC(C)C1.
What is the InChIKey of 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine?
The InChIKey is XEOPVXKVBRQTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-7-14(8-10(2)20-9)21(18,19)13-6-4-5-12(11(13)3)15(16)17/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine?
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine has a molecular weight of 314.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine is sourced from PubChem (CID 42950856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).