4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine

C18H20N2O6S — CID 7555452

IUPAC4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
SMILESCc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O6S/c1-14-3-2-4-15(11-14)13-26-18-6-5-16(12-17(18)20(21)22)27(23,24)19-7-9-25-10-8-19/h2-6,11-12H,7-10,13H2,1H3
InChIKeyVVSLRIOHEXEXFA-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.50
Rot. Bonds6

About 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine

4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine (PubChem CID 7555452) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
PubChem CID7555452
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
SMILESCc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O6S/c1-14-3-2-4-15(11-14)13-26-18-6-5-16(12-17(18)20(21)22)27(23,24)19-7-9-25-10-8-19/h2-6,11-12H,7-10,13H2,1H3
InChIKeyVVSLRIOHEXEXFA-UHFFFAOYSA-N
XLogP2.50
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine (CID 7555452) is 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine is Cc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The InChIKey is VVSLRIOHEXEXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-14-3-2-4-15(11-14)13-26-18-6-5-16(12-17(18)20(21)22)27(23,24)19-7-9-25-10-8-19/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine has a molecular weight of 392.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 7555452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).