(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine

C14H20N2O5S — CID 7574320

IUPAC(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
SMILESCc1cc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N2O5S/c1-9-5-13(6-14(12(9)4)16(17)18)22(19,20)15-7-10(2)21-11(3)8-15/h5-6,10-11H,7-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyVTKFAVLZSROPRV-QWRGUYRKSA-N
MW328.39 g/mol
LogP2.01
Rot. Bonds3

About (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine

(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine (PubChem CID 7574320) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
PubChem CID7574320
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
SMILESCc1cc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N2O5S/c1-9-5-13(6-14(12(9)4)16(17)18)22(19,20)15-7-10(2)21-11(3)8-15/h5-6,10-11H,7-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyVTKFAVLZSROPRV-QWRGUYRKSA-N
XLogP2.01
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine (CID 7574320) is (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine is Cc1cc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1C.
What is the InChIKey of (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine?
The InChIKey is VTKFAVLZSROPRV-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-9-5-13(6-14(12(9)4)16(17)18)22(19,20)15-7-10(2)21-11(3)8-15/h5-6,10-11H,7-8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine?
(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine has a molecular weight of 328.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 7574320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).