N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine

C20H24FNO3S — CID 19382472

IUPACN-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine
SMILESCOC1(c2cc(F)cc(Sc3ccc(CN(C)O)cc3)c2)CCOCC1
InChIInChI=1S/C20H24FNO3S/c1-22(23)14-15-3-5-18(6-4-15)26-19-12-16(11-17(21)13-19)20(24-2)7-9-25-10-8-20/h3-6,11-13,23H,7-10,14H2,1-2H3
InChIKeyLPKRALIRXUMRAH-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.45
Rot. Bonds6

About N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine

N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine (PubChem CID 19382472) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine.

Molecular Properties

Compound NameN-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine
PubChem CID19382472
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC NameN-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine
SMILESCOC1(c2cc(F)cc(Sc3ccc(CN(C)O)cc3)c2)CCOCC1
InChIInChI=1S/C20H24FNO3S/c1-22(23)14-15-3-5-18(6-4-15)26-19-12-16(11-17(21)13-19)20(24-2)7-9-25-10-8-20/h3-6,11-13,23H,7-10,14H2,1-2H3
InChIKeyLPKRALIRXUMRAH-UHFFFAOYSA-N
XLogP4.45
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine?
The IUPAC name of N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine (CID 19382472) is N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine.
What is the SMILES notation for N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine?
The canonical SMILES for N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine is COC1(c2cc(F)cc(Sc3ccc(CN(C)O)cc3)c2)CCOCC1.
What is the InChIKey of N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine?
The InChIKey is LPKRALIRXUMRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-22(23)14-15-3-5-18(6-4-15)26-19-12-16(11-17(21)13-19)20(24-2)7-9-25-10-8-20/h3-6,11-13,23H,7-10,14H2,1-2H3.
What are the key properties of N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine?
N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine has a molecular weight of 377.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]-N-methylhydroxylamine is sourced from PubChem (CID 19382472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).