4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine

C18H27N3O6S — CID 47813924

IUPAC4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1CN1CC(C)OC(C)C1
InChIInChI=1S/C18H27N3O6S/c1-13-10-19(11-14(2)27-13)12-16-5-4-8-20(16)28(24,25)18-9-15(21(22)23)6-7-17(18)26-3/h6-7,9,13-14,16H,4-5,8,10-12H2,1-3H3
InChIKeyFELIAZCUBHKTHG-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.87
Rot. Bonds6

About 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine

4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine (PubChem CID 47813924) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
PubChem CID47813924
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1CN1CC(C)OC(C)C1
InChIInChI=1S/C18H27N3O6S/c1-13-10-19(11-14(2)27-13)12-16-5-4-8-20(16)28(24,25)18-9-15(21(22)23)6-7-17(18)26-3/h6-7,9,13-14,16H,4-5,8,10-12H2,1-3H3
InChIKeyFELIAZCUBHKTHG-UHFFFAOYSA-N
XLogP1.87
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.87
H-Bond Donors ≤ 50
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

1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 47075553
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990894
4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 47813972
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
2,6-dimethyl-4-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]morpholine
CID 47813945
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
1-[4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 47813960
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
CID 62153620
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine (CID 47813924) is 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1CN1CC(C)OC(C)C1.
What is the InChIKey of 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The InChIKey is FELIAZCUBHKTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-13-10-19(11-14(2)27-13)12-16-5-4-8-20(16)28(24,25)18-9-15(21(22)23)6-7-17(18)26-3/h6-7,9,13-14,16H,4-5,8,10-12H2,1-3H3.
What are the key properties of 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine has a molecular weight of 413.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 47813924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).