ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate

C16H19F6NO4S — CID 5015575

IUPACethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C16H19F6NO4S/c1-3-5-6-13(14(24)27-4-2)23-28(25,26)12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9,13,23H,3-6H2,1-2H3
InChIKeyDSIAIAZIIMONFS-UHFFFAOYSA-N
MW435.39 g/mol
LogP4.12
Rot. Bonds8

About ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate

ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate (PubChem CID 5015575) has the molecular formula C16H19F6NO4S and a molecular weight of 435.39 g/mol. Its IUPAC name is ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate
PubChem CID5015575
Molecular FormulaC16H19F6NO4S
Molecular Weight435.39 g/mol
Exact Mass435.09
IUPAC Nameethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C16H19F6NO4S/c1-3-5-6-13(14(24)27-4-2)23-28(25,26)12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9,13,23H,3-6H2,1-2H3
InChIKeyDSIAIAZIIMONFS-UHFFFAOYSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
CID 2736110
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
CID 3860859
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate
CID 101486621
N-(1-aminohexan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 80697787
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 177493441
ethyl (2R)-5-amino-2-[3-chloro-5-(trifluoromethyl)anilino]pentanoate
CID 162612299
N-(1-aminohexan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 80697633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate?
The IUPAC name of ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate (CID 5015575) is ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate.
What is the SMILES notation for ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate?
The canonical SMILES for ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate is CCCCC(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate?
The InChIKey is DSIAIAZIIMONFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO4S/c1-3-5-6-13(14(24)27-4-2)23-28(25,26)12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9,13,23H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate?
ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate has a molecular weight of 435.39 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate is sourced from PubChem (CID 5015575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).