[2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone

C18H16BrClFNO2S — CID 146252183

IUPAC[2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone
SMILESCN(SOCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1)C1CC1
InChIInChI=1S/C18H16BrClFNO2S/c1-22(13-4-5-13)25-24-10-11-2-6-14(16(19)8-11)18(23)15-7-3-12(21)9-17(15)20/h2-3,6-9,13H,4-5,10H2,1H3
InChIKeyUVLPFZXLHISXRU-UHFFFAOYSA-N
MW444.75 g/mol
LogP5.65
Rot. Bonds7

About [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone

[2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 146252183) has the molecular formula C18H16BrClFNO2S and a molecular weight of 444.75 g/mol. Its IUPAC name is [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID146252183
Molecular FormulaC18H16BrClFNO2S
Molecular Weight444.75 g/mol
Exact Mass442.98
IUPAC Name[2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone
SMILESCN(SOCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1)C1CC1
InChIInChI=1S/C18H16BrClFNO2S/c1-22(13-4-5-13)25-24-10-11-2-6-14(16(19)8-11)18(23)15-7-3-12(21)9-17(15)20/h2-3,6-9,13H,4-5,10H2,1H3
InChIKeyUVLPFZXLHISXRU-UHFFFAOYSA-N
XLogP5.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane
CID 142346523
[3-bromo-4-(2-chloro-4-fluorobenzoyl)phenyl]methanesulfonamide
CID 146240597
2-chloro-4-fluoro-N-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110604
[2-bromo-4-(bromomethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 146240510
2-bromo-N-cyclopropyl-N-ethyl-4-fluorobenzamide
CID 43243374
[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570348
2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide
CID 102724327
(2-chloro-4,5-dimethoxyphenyl)-(2-chloro-4-fluorophenyl)methanone
CID 43162222
(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methanone
CID 62946338
(2-chloro-4-fluorophenyl)-(4-methyl-2-methylsulfanylphenyl)methanone
CID 142346682
(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 43344961
2-(4-bromo-3-fluorophenyl)-N-cyclopropyl-N-methylacetamide
CID 176515895

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone (CID 146252183) is [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone is CN(SOCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1)C1CC1.
What is the InChIKey of [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is UVLPFZXLHISXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClFNO2S/c1-22(13-4-5-13)25-24-10-11-2-6-14(16(19)8-11)18(23)15-7-3-12(21)9-17(15)20/h2-3,6-9,13H,4-5,10H2,1H3.
What are the key properties of [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone?
[2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 444.75 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[[cyclopropyl(methyl)amino]sulfanyloxymethyl]phenyl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 146252183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).