N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide

C17H23NO4S — CID 59395267

IUPACN-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide
SMILESO=S(=O)(c1ccc(/C=[N+](\[O-])C2CCCC2)cc1)C1CCOCC1
InChIInChI=1S/C17H23NO4S/c19-18(15-3-1-2-4-15)13-14-5-7-16(8-6-14)23(20,21)17-9-11-22-12-10-17/h5-8,13,15,17H,1-4,9-12H2/b18-13-
InChIKeyQZEJLTKALPAXRO-AQTBWJFISA-N
MW337.44 g/mol
LogP2.51
Rot. Bonds4

About N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide

N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide (PubChem CID 59395267) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide
PubChem CID59395267
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC NameN-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide
SMILESO=S(=O)(c1ccc(/C=[N+](\[O-])C2CCCC2)cc1)C1CCOCC1
InChIInChI=1S/C17H23NO4S/c19-18(15-3-1-2-4-15)13-14-5-7-16(8-6-14)23(20,21)17-9-11-22-12-10-17/h5-8,13,15,17H,1-4,9-12H2/b18-13-
InChIKeyQZEJLTKALPAXRO-AQTBWJFISA-N
XLogP2.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide?
The IUPAC name of N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide (CID 59395267) is N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide.
What is the SMILES notation for N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide?
The canonical SMILES for N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide is O=S(=O)(c1ccc(/C=[N+](\[O-])C2CCCC2)cc1)C1CCOCC1.
What is the InChIKey of N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide?
The InChIKey is QZEJLTKALPAXRO-AQTBWJFISA-N. The full InChI is InChI=1S/C17H23NO4S/c19-18(15-3-1-2-4-15)13-14-5-7-16(8-6-14)23(20,21)17-9-11-22-12-10-17/h5-8,13,15,17H,1-4,9-12H2/b18-13-.
What are the key properties of N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide?
N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide has a molecular weight of 337.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide is sourced from PubChem (CID 59395267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).