1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate

C25H48F2N2O8S2 — CID 153440029

IUPAC1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate
SMILESCN(CCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCCN(C)S(=O)(=O)CF)S(=O)(=O)F
InChIInChI=1S/C25H48F2N2O8S2/c1-28(38(32,33)23-26)19-21-36-24(30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(31)37-22-20-29(2)39(27,34)35/h3-23H2,1-2H3
InChIKeyWFOVJGLFEQLXAV-UHFFFAOYSA-N
MW606.80 g/mol
LogP4.65
Rot. Bonds26

About 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate

1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate (PubChem CID 153440029) has the molecular formula C25H48F2N2O8S2 and a molecular weight of 606.80 g/mol. Its IUPAC name is 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate.

Molecular Properties

Compound Name1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate
PubChem CID153440029
Molecular FormulaC25H48F2N2O8S2
Molecular Weight606.80 g/mol
Exact Mass606.28
IUPAC Name1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate
SMILESCN(CCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCCN(C)S(=O)(=O)CF)S(=O)(=O)F
InChIInChI=1S/C25H48F2N2O8S2/c1-28(38(32,33)23-26)19-21-36-24(30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(31)37-22-20-29(2)39(27,34)35/h3-23H2,1-2H3
InChIKeyWFOVJGLFEQLXAV-UHFFFAOYSA-N
XLogP4.65
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.80
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 102142999
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2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate
CID 87663821
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
dibutyl heptadecanedioate
CID 87117348
2-[methyl(2-methylpropanoyl)amino]ethyl nonanoate
CID 162060227

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate?
The IUPAC name of 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate (CID 153440029) is 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate.
What is the SMILES notation for 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate?
The canonical SMILES for 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate is CN(CCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCCN(C)S(=O)(=O)CF)S(=O)(=O)F.
What is the InChIKey of 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate?
The InChIKey is WFOVJGLFEQLXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48F2N2O8S2/c1-28(38(32,33)23-26)19-21-36-24(30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(31)37-22-20-29(2)39(27,34)35/h3-23H2,1-2H3.
What are the key properties of 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate?
1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate has a molecular weight of 606.80 g/mol, XLogP of 4.65, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[fluoromethylsulfonyl(methyl)amino]ethyl] 18-O-[2-[fluorosulfonyl(methyl)amino]ethyl] octadecanedioate is sourced from PubChem (CID 153440029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).