methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate

C21H24FNO4S — CID 66679362

IUPACmethyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SCCCC(=O)N(C)Cc2cc(F)ccc2OC)cc1
InChIInChI=1S/C21H24FNO4S/c1-23(14-16-13-17(22)8-11-19(16)26-2)20(24)5-4-12-28-18-9-6-15(7-10-18)21(25)27-3/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyBOWCPMNBOCBSGF-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.15
Rot. Bonds9

About methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate

methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate (PubChem CID 66679362) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate
PubChem CID66679362
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Namemethyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SCCCC(=O)N(C)Cc2cc(F)ccc2OC)cc1
InChIInChI=1S/C21H24FNO4S/c1-23(14-16-13-17(22)8-11-19(16)26-2)20(24)5-4-12-28-18-9-6-15(7-10-18)21(25)27-3/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyBOWCPMNBOCBSGF-UHFFFAOYSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate with MolForge

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Related Compounds

JX401
CID 1126109
(4-Benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
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[2-Methoxy-4-(methylsulfanyl)phenyl](3-methylpiperidin-1-yl)methanone
CID 2890365
N-cyclohexyl-2-methoxy-4-(methylsulfanyl)benzamide
CID 842497
[4-Methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447390
[4-Methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
CID 72301648
N-[2-(4-fluorophenoxy)ethyl]-2-methoxy-4-methylsulfanylbenzamide
CID 614253
N-benzyl-2-methoxy-N-methyl-4-(methylthio)benzamide
CID 670178
Ethyl 1-[2-methoxy-4-(methylthio)benzoyl]-4-piperidinecarboxylate
CID 748520
1-Azepanyl-[2-methoxy-4-(methylthio)phenyl]methanone
CID 760119
N-benzyl-2-methoxy-4-(methylsulfanyl)benzamide
CID 842265
3-methoxy-N-{2-[(4-methylphenyl)thio]ethyl}benzamide
CID 2264232

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate (CID 66679362) is methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate is COC(=O)c1ccc(SCCCC(=O)N(C)Cc2cc(F)ccc2OC)cc1.
What is the InChIKey of methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate?
The InChIKey is BOWCPMNBOCBSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-23(14-16-13-17(22)8-11-19(16)26-2)20(24)5-4-12-28-18-9-6-15(7-10-18)21(25)27-3/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate?
methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate has a molecular weight of 405.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanylbenzoate is sourced from PubChem (CID 66679362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).