3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde

C18H18N2O8S — CID 24507826

IUPAC3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H18N2O8S/c1-26-17-10-13(12-21)2-4-15(17)28-16-5-3-14(20(22)23)11-18(16)29(24,25)19-6-8-27-9-7-19/h2-5,10-12H,6-9H2,1H3
InChIKeyFZLKMMHOWYPNKI-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.23
Rot. Bonds7

About 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde

3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde (PubChem CID 24507826) has the molecular formula C18H18N2O8S and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde
PubChem CID24507826
Molecular FormulaC18H18N2O8S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Name3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H18N2O8S/c1-26-17-10-13(12-21)2-4-15(17)28-16-5-3-14(20(22)23)11-18(16)29(24,25)19-6-8-27-9-7-19/h2-5,10-12H,6-9H2,1H3
InChIKeyFZLKMMHOWYPNKI-UHFFFAOYSA-N
XLogP2.23
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile
CID 3677173
4-[2-(4-chloro-2-nitrophenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 24507974
4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
CID 26436675
2-morpholin-4-ylsulfonyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 4285928
2-methoxy-5-(2-morpholin-4-ylsulfonyl-4-nitroanilino)phenol
CID 24507995
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 3409715

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde?
The IUPAC name of 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde (CID 24507826) is 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde.
What is the SMILES notation for 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde?
The canonical SMILES for 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde is COc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde?
The InChIKey is FZLKMMHOWYPNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8S/c1-26-17-10-13(12-21)2-4-15(17)28-16-5-3-14(20(22)23)11-18(16)29(24,25)19-6-8-27-9-7-19/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde?
3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde has a molecular weight of 422.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde is sourced from PubChem (CID 24507826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).