4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine

C18H20N2O6S — CID 4261071

IUPAC4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
SMILESCc1ccc(C)c(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O6S/c1-13-3-4-14(2)18(11-13)26-17-6-5-15(12-16(17)20(21)22)27(23,24)19-7-9-25-10-8-19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyFDBRNKAUIGFSKW-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.02
Rot. Bonds5

About 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine

4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine (PubChem CID 4261071) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
PubChem CID4261071
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
SMILESCc1ccc(C)c(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O6S/c1-13-3-4-14(2)18(11-13)26-17-6-5-15(12-16(17)20(21)22)27(23,24)19-7-9-25-10-8-19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyFDBRNKAUIGFSKW-UHFFFAOYSA-N
XLogP3.02
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.02
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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Related Compounds

4-(4-naphthalen-2-yloxy-3-nitrophenyl)sulfonylmorpholine
CID 9280495
4-[4-(3-iodophenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 71903877
4-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonylmorpholine
CID 4789878
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)phenyl]-phenylmethanone
CID 3419946
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804833
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine (CID 4261071) is 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine is Cc1ccc(C)c(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine?
The InChIKey is FDBRNKAUIGFSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13-3-4-14(2)18(11-13)26-17-6-5-15(12-16(17)20(21)22)27(23,24)19-7-9-25-10-8-19/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine?
4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine has a molecular weight of 392.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 4261071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).