(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine

C20H22FNO5S — CID 18654053

IUPAC(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine
SMILESCOC1(c2cc(F)cc(S(=O)(=O)c3ccc(/C(C)=N/O)cc3)c2)CCOCC1
InChIInChI=1S/C20H22FNO5S/c1-14(22-23)15-3-5-18(6-4-15)28(24,25)19-12-16(11-17(21)13-19)20(26-2)7-9-27-10-8-20/h3-6,11-13,23H,7-10H2,1-2H3/b22-14+
InChIKeyYKIPTOIJDFGZJJ-HYARGMPZSA-N
MW407.46 g/mol
LogP3.51
Rot. Bonds5

About (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine

(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine (PubChem CID 18654053) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine
PubChem CID18654053
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine
SMILESCOC1(c2cc(F)cc(S(=O)(=O)c3ccc(/C(C)=N/O)cc3)c2)CCOCC1
InChIInChI=1S/C20H22FNO5S/c1-14(22-23)15-3-5-18(6-4-15)28(24,25)19-12-16(11-17(21)13-19)20(26-2)7-9-27-10-8-20/h3-6,11-13,23H,7-10H2,1-2H3/b22-14+
InChIKeyYKIPTOIJDFGZJJ-HYARGMPZSA-N
XLogP3.51
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine (CID 18654053) is (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine is COC1(c2cc(F)cc(S(=O)(=O)c3ccc(/C(C)=N/O)cc3)c2)CCOCC1.
What is the InChIKey of (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine?
The InChIKey is YKIPTOIJDFGZJJ-HYARGMPZSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-14(22-23)15-3-5-18(6-4-15)28(24,25)19-12-16(11-17(21)13-19)20(26-2)7-9-27-10-8-20/h3-6,11-13,23H,7-10H2,1-2H3/b22-14+.
What are the key properties of (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine has a molecular weight of 407.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 18654053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).