N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine

C20H22FNO3S — CID 154072375

IUPACN-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine
SMILESCOC1(c2cc(F)cc(SCC(=NO)c3ccccc3)c2)CCOCC1
InChIInChI=1S/C20H22FNO3S/c1-24-20(7-9-25-10-8-20)16-11-17(21)13-18(12-16)26-14-19(22-23)15-5-3-2-4-6-15/h2-6,11-13,23H,7-10,14H2,1H3
InChIKeyPLHYLIRYYVIYCH-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.45
Rot. Bonds6

About N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine

N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine (PubChem CID 154072375) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine
PubChem CID154072375
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC NameN-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine
SMILESCOC1(c2cc(F)cc(SCC(=NO)c3ccccc3)c2)CCOCC1
InChIInChI=1S/C20H22FNO3S/c1-24-20(7-9-25-10-8-20)16-11-17(21)13-18(12-16)26-14-19(22-23)15-5-3-2-4-6-15/h2-6,11-13,23H,7-10,14H2,1H3
InChIKeyPLHYLIRYYVIYCH-UHFFFAOYSA-N
XLogP4.45
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine
CID 18654036
N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide
CID 54390264
(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine
CID 18654053
4-methoxy-4-phenyloxane
CID 21049814
6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
CID 19088461
N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785614
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
1-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
CID 18920194
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(furan-2-yl)-1-methylurea
CID 10275962
2-fluoro-3-(4-methoxyoxan-4-yl)phenol
CID 18920208
4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246365

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine?
The IUPAC name of N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine (CID 154072375) is N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine.
What is the SMILES notation for N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine?
The canonical SMILES for N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine is COC1(c2cc(F)cc(SCC(=NO)c3ccccc3)c2)CCOCC1.
What is the InChIKey of N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine?
The InChIKey is PLHYLIRYYVIYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-24-20(7-9-25-10-8-20)16-11-17(21)13-18(12-16)26-14-19(22-23)15-5-3-2-4-6-15/h2-6,11-13,23H,7-10,14H2,1H3.
What are the key properties of N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine?
N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine has a molecular weight of 375.47 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-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine is sourced from PubChem (CID 154072375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).