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

C27H28FNO4S — CID 18654036

IUPAC(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine
SMILESCOC1(c2cc(F)cc(Sc3ccc(/C(C)=N/O)c(OCc4ccccc4)c3)c2)CCOCC1
InChIInChI=1S/C27H28FNO4S/c1-19(29-30)25-9-8-23(17-26(25)33-18-20-6-4-3-5-7-20)34-24-15-21(14-22(28)16-24)27(31-2)10-12-32-13-11-27/h3-9,14-17,30H,10-13,18H2,1-2H3/b29-19+
InChIKeyNOOVSQAAGFGTBX-VUTHCHCSSA-N
MW481.59 g/mol
LogP6.41
Rot. Bonds8

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

(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine (PubChem CID 18654036) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine
PubChem CID18654036
Molecular FormulaC27H28FNO4S
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine
SMILESCOC1(c2cc(F)cc(Sc3ccc(/C(C)=N/O)c(OCc4ccccc4)c3)c2)CCOCC1
InChIInChI=1S/C27H28FNO4S/c1-19(29-30)25-9-8-23(17-26(25)33-18-20-6-4-3-5-7-20)34-24-15-21(14-22(28)16-24)27(31-2)10-12-32-13-11-27/h3-9,14-17,30H,10-13,18H2,1-2H3/b29-19+
InChIKeyNOOVSQAAGFGTBX-VUTHCHCSSA-N
XLogP6.41
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.41
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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Related Compounds

N-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-phenylethylidene]hydroxylamine
CID 154072375
6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
CID 19088461
N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethyl]-N-methoxybenzenesulfonamide
CID 54390264
N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785614
(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfonylphenyl]ethylidene]hydroxylamine
CID 18654053
(NE)-N-[1-[2-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]ethylidene]hydroxylamine
CID 82003192
N-[1-[2-[(4-fluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 77003503
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
N-[1-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]ethylidene]hydroxylamine
CID 76983455
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
CID 10163215
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 10204851

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine (CID 18654036) is (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine is COC1(c2cc(F)cc(Sc3ccc(/C(C)=N/O)c(OCc4ccccc4)c3)c2)CCOCC1.
What is the InChIKey of (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine?
The InChIKey is NOOVSQAAGFGTBX-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-19(29-30)25-9-8-23(17-26(25)33-18-20-6-4-3-5-7-20)34-24-15-21(14-22(28)16-24)27(31-2)10-12-32-13-11-27/h3-9,14-17,30H,10-13,18H2,1-2H3/b29-19+.
What are the key properties of (NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine has a molecular weight of 481.59 g/mol, XLogP of 6.41, 8 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]sulfanyl-2-phenylmethoxyphenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 18654036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).