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

C13H18N2O5S — CID 7510206

IUPAC(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H18N2O5S/c1-9-4-5-12(15(16)17)6-13(9)21(18,19)14-7-10(2)20-11(3)8-14/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyGJPUFWIHKLWTGP-QWRGUYRKSA-N
MW314.36 g/mol
LogP1.70
Rot. Bonds3

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

(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine (PubChem CID 7510206) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
PubChem CID7510206
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H18N2O5S/c1-9-4-5-12(15(16)17)6-13(9)21(18,19)14-7-10(2)20-11(3)8-14/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyGJPUFWIHKLWTGP-QWRGUYRKSA-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

2-methyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 51294925
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
4-(5-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 46452449
2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64617624
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
CID 30206190
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine?
The IUPAC name of (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine (CID 7510206) is (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine?
The canonical SMILES for (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine?
The InChIKey is GJPUFWIHKLWTGP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-4-5-12(15(16)17)6-13(9)21(18,19)14-7-10(2)20-11(3)8-14/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine?
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-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 (2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine is sourced from PubChem (CID 7510206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).