methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate

C22H17F2N3O2S — CID 147374120

IUPACmethyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate
SMILESCOC(=O)c1cc(SCc2ccccc2)c(N=[N+]=[N-])c(F)c1Cc1ccccc1F
InChIInChI=1S/C22H17F2N3O2S/c1-29-22(28)17-12-19(30-13-14-7-3-2-4-8-14)21(26-27-25)20(24)16(17)11-15-9-5-6-10-18(15)23/h2-10,12H,11,13H2,1H3
InChIKeyDJRIUKTYWIZYQY-UHFFFAOYSA-N
MW425.46 g/mol
LogP6.58
Rot. Bonds7

About methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate

methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate (PubChem CID 147374120) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate
PubChem CID147374120
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC Namemethyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate
SMILESCOC(=O)c1cc(SCc2ccccc2)c(N=[N+]=[N-])c(F)c1Cc1ccccc1F
InChIInChI=1S/C22H17F2N3O2S/c1-29-22(28)17-12-19(30-13-14-7-3-2-4-8-14)21(26-27-25)20(24)16(17)11-15-9-5-6-10-18(15)23/h2-10,12H,11,13H2,1H3
InChIKeyDJRIUKTYWIZYQY-UHFFFAOYSA-N
XLogP6.58
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate with MolForge

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Related Compounds

methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
CID 129242253
methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
CID 57006779
methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
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methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate
CID 59636535
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 4-azido-6-propan-2-ylquinoline-3-carboxylate
CID 102614625
dimethyl 4-benzylsulfanyl-9H-carbazole-1,2-dicarboxylate
CID 14437284
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
methyl 4-azido-3-bromo-5-phenylmethoxybenzoate
CID 169325430
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 91063507
methyl 4-azido-6-chloro-7-fluoroquinoline-3-carboxylate
CID 102614732

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate?
The IUPAC name of methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate (CID 147374120) is methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate.
What is the SMILES notation for methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate?
The canonical SMILES for methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate is COC(=O)c1cc(SCc2ccccc2)c(N=[N+]=[N-])c(F)c1Cc1ccccc1F.
What is the InChIKey of methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate?
The InChIKey is DJRIUKTYWIZYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c1-29-22(28)17-12-19(30-13-14-7-3-2-4-8-14)21(26-27-25)20(24)16(17)11-15-9-5-6-10-18(15)23/h2-10,12H,11,13H2,1H3.
What are the key properties of methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate?
methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate has a molecular weight of 425.46 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate is sourced from PubChem (CID 147374120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).