N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide

C25H31BrFNO3S2 — CID 123222316

IUPACN-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CSC2(CC(=NS(=O)C(C)(C)C)c3cc(Br)ccc3F)CCOCC2)cc1
InChIInChI=1S/C25H31BrFNO3S2/c1-24(2,3)33(29)28-23(21-15-19(26)7-10-22(21)27)16-25(11-13-31-14-12-25)32-17-18-5-8-20(30-4)9-6-18/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyPJLPOXSQBHBXHE-UHFFFAOYSA-N
MW556.56 g/mol
LogP6.72
Rot. Bonds8

About N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide

N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 123222316) has the molecular formula C25H31BrFNO3S2 and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID123222316
Molecular FormulaC25H31BrFNO3S2
Molecular Weight556.56 g/mol
Exact Mass555.09
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CSC2(CC(=NS(=O)C(C)(C)C)c3cc(Br)ccc3F)CCOCC2)cc1
InChIInChI=1S/C25H31BrFNO3S2/c1-24(2,3)33(29)28-23(21-15-19(26)7-10-22(21)27)16-25(11-13-31-14-12-25)32-17-18-5-8-20(30-4)9-6-18/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyPJLPOXSQBHBXHE-UHFFFAOYSA-N
XLogP6.72
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
CID 86651223
(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
CID 87096337
N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide
CID 86650272
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
5-bromo-2-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448908
methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate
CID 135029215
(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71680686
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one
CID 58563118
(R)-N-[1-(4-bromo-2-methoxyphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 139531137
5-bromo-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949575
methyl 1-(5-bromo-2-fluorobenzoyl)cyclopropane-1-carboxylate
CID 116922178

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 123222316) is N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide is COc1ccc(CSC2(CC(=NS(=O)C(C)(C)C)c3cc(Br)ccc3F)CCOCC2)cc1.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is PJLPOXSQBHBXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrFNO3S2/c1-24(2,3)33(29)28-23(21-15-19(26)7-10-22(21)27)16-25(11-13-31-14-12-25)32-17-18-5-8-20(30-4)9-6-18/h5-10,15H,11-14,16-17H2,1-4H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide?
N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 556.56 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123222316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).