2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile

C17H15N3O6S — CID 3677173

IUPAC2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H15N3O6S/c18-12-13-3-1-2-4-15(13)26-16-6-5-14(20(21)22)11-17(16)27(23,24)19-7-9-25-10-8-19/h1-6,11H,7-10H2
InChIKeyZOZCVQKXOBVAFQ-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.28
Rot. Bonds5

About 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile

2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile (PubChem CID 3677173) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile
PubChem CID3677173
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Name2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile
SMILESN#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H15N3O6S/c18-12-13-3-1-2-4-15(13)26-16-6-5-14(20(21)22)11-17(16)27(23,24)19-7-9-25-10-8-19/h1-6,11H,7-10H2
InChIKeyZOZCVQKXOBVAFQ-UHFFFAOYSA-N
XLogP2.28
TPSA122.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(4-chloro-2-nitrophenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 24507974
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde
CID 24507826
4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
CID 26436675
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile
CID 9332107
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 55828668
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile?
The IUPAC name of 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile (CID 3677173) is 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile is N#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile?
The InChIKey is ZOZCVQKXOBVAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c18-12-13-3-1-2-4-15(13)26-16-6-5-14(20(21)22)11-17(16)27(23,24)19-7-9-25-10-8-19/h1-6,11H,7-10H2.
What are the key properties of 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile?
2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile has a molecular weight of 389.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 3677173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).