ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate

C16H16F18N2O6S2 — CID 139990724

IUPACethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate
SMILESCCOC(=O)C(CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F18N2O6S2/c1-4-42-8(37)7(5-35(2)43(38,39)15(31,32)11(21,22)9(17,18)13(25,26)27)6-36(3)44(40,41)16(33,34)12(23,24)10(19,20)14(28,29)30/h7H,4-6H2,1-3H3
InChIKeyKPGVKYXMUSQLGN-UHFFFAOYSA-N
MW738.41 g/mol
LogP4.54
Rot. Bonds14

About ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate

ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate (PubChem CID 139990724) has the molecular formula C16H16F18N2O6S2 and a molecular weight of 738.41 g/mol. Its IUPAC name is ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate
PubChem CID139990724
Molecular FormulaC16H16F18N2O6S2
Molecular Weight738.41 g/mol
Exact Mass738.02
IUPAC Nameethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate
SMILESCCOC(=O)C(CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F18N2O6S2/c1-4-42-8(37)7(5-35(2)43(38,39)15(31,32)11(21,22)9(17,18)13(25,26)27)6-36(3)44(40,41)16(33,34)12(23,24)10(19,20)14(28,29)30/h7H,4-6H2,1-3H3
InChIKeyKPGVKYXMUSQLGN-UHFFFAOYSA-N
XLogP4.54
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-hydroxy-3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-N-methylbutane-1-sulfonamide
CID 131726187
ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate
CID 174948160
ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate
CID 175009322
1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(2-propoxyethyl)butane-1-sulfonamide
CID 130343065
potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate
CID 162396498
potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
CID 162396476
N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide
CID 86657621
ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 141257249
2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
CID 165363438
diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium
CID 162616316
5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid
CID 173264309
CID 162132264
CID 162132264

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate?
The IUPAC name of ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate (CID 139990724) is ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate.
What is the SMILES notation for ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate?
The canonical SMILES for ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate is CCOC(=O)C(CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate?
The InChIKey is KPGVKYXMUSQLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F18N2O6S2/c1-4-42-8(37)7(5-35(2)43(38,39)15(31,32)11(21,22)9(17,18)13(25,26)27)6-36(3)44(40,41)16(33,34)12(23,24)10(19,20)14(28,29)30/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate?
ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate has a molecular weight of 738.41 g/mol, XLogP of 4.54, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate is sourced from PubChem (CID 139990724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).