1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine

C17H16ClN3O5S — CID 4587085

IUPAC1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C17H16ClN3O5S/c18-17-6-3-15(21(22)23)11-13(17)12-19-14-1-4-16(5-2-14)27(24,25)20-7-9-26-10-8-20/h1-6,11-12H,7-10H2/b19-12+
InChIKeyXNIZJBQHOGGZRN-XDHOZWIPSA-N
MW409.85 g/mol
LogP3.02
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine

1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine (PubChem CID 4587085) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine
PubChem CID4587085
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C17H16ClN3O5S/c18-17-6-3-15(21(22)23)11-13(17)12-19-14-1-4-16(5-2-14)27(24,25)20-7-9-26-10-8-20/h1-6,11-12H,7-10H2/b19-12+
InChIKeyXNIZJBQHOGGZRN-XDHOZWIPSA-N
XLogP3.02
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine (CID 4587085) is 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine is O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine?
The InChIKey is XNIZJBQHOGGZRN-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c18-17-6-3-15(21(22)23)11-13(17)12-19-14-1-4-16(5-2-14)27(24,25)20-7-9-26-10-8-20/h1-6,11-12H,7-10H2/b19-12+.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine?
1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine has a molecular weight of 409.85 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 1-(2-chloro-5-nitrophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine is sourced from PubChem (CID 4587085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).