(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine

C13H18N2O5S — CID 98720380

IUPAC(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1C[C@@H](C)OC[C@H]1C
InChIInChI=1S/C13H18N2O5S/c1-9-5-4-6-12(15(16)17)13(9)21(18,19)14-7-11(3)20-8-10(14)2/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyDCRYJYNARQRYIX-GHMZBOCLSA-N
MW314.36 g/mol
LogP1.70
Rot. Bonds3

About (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine

(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine (PubChem CID 98720380) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
PubChem CID98720380
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1C[C@@H](C)OC[C@H]1C
InChIInChI=1S/C13H18N2O5S/c1-9-5-4-6-12(15(16)17)13(9)21(18,19)14-7-11(3)20-8-10(14)2/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyDCRYJYNARQRYIX-GHMZBOCLSA-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'}

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Related Compounds

4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 115589516
4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 43544676
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
CID 107070815
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 55907573
4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43421867
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
3-(2,5-dimethylmorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791367
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine?
The IUPAC name of (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine (CID 98720380) is (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine.
What is the SMILES notation for (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine?
The canonical SMILES for (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1C[C@@H](C)OC[C@H]1C.
What is the InChIKey of (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine?
The InChIKey is DCRYJYNARQRYIX-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-5-4-6-12(15(16)17)13(9)21(18,19)14-7-11(3)20-8-10(14)2/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine?
(2R,5R)-2,5-dimethyl-4-(2-methyl-6-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 (2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine is sourced from PubChem (CID 98720380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).