ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate

C22H27F3N2O7S2 — CID 74224203

IUPACethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate
SMILESCCOC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H27F3N2O7S2/c1-3-33-21(28)18(8-6-7-15-26-35(29,30)17-13-11-16(2)12-14-17)27-36(31,32)20-10-5-4-9-19(20)34-22(23,24)25/h4-5,9-14,18,26-27H,3,6-8,15H2,1-2H3/t18-/m0/s1
InChIKeyISZUWKYTWGQTDW-SFHVURJKSA-N
MW552.59 g/mol
LogP3.25
Rot. Bonds13

About ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate

ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate (PubChem CID 74224203) has the molecular formula C22H27F3N2O7S2 and a molecular weight of 552.59 g/mol. Its IUPAC name is ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate
PubChem CID74224203
Molecular FormulaC22H27F3N2O7S2
Molecular Weight552.59 g/mol
Exact Mass552.12
IUPAC Nameethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate
SMILESCCOC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H27F3N2O7S2/c1-3-33-21(28)18(8-6-7-15-26-35(29,30)17-13-11-16(2)12-14-17)27-36(31,32)20-10-5-4-9-19(20)34-22(23,24)25/h4-5,9-14,18,26-27H,3,6-8,15H2,1-2H3/t18-/m0/s1
InChIKeyISZUWKYTWGQTDW-SFHVURJKSA-N
XLogP3.25
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3870360
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
ethyl 2-phenyl-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 3840083
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 43242373
(2R)-3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 80755925
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
N-[3-(methylamino)propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 43605972
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 43242362
N-[(2S)-1-aminopropan-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 98539299
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate?
The IUPAC name of ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate (CID 74224203) is ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate.
What is the SMILES notation for ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate?
The canonical SMILES for ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate is CCOC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate?
The InChIKey is ISZUWKYTWGQTDW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27F3N2O7S2/c1-3-33-21(28)18(8-6-7-15-26-35(29,30)17-13-11-16(2)12-14-17)27-36(31,32)20-10-5-4-9-19(20)34-22(23,24)25/h4-5,9-14,18,26-27H,3,6-8,15H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate?
ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate has a molecular weight of 552.59 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate is sourced from PubChem (CID 74224203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).