methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate

C16H20BrF3N2O6S — CID 3865702

IUPACmethyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C(=O)OC
InChIInChI=1S/C16H20BrF3N2O6S/c1-3-4-5-11(15(24)27-2)22-14(23)9-21-29(25,26)13-7-6-10(17)8-12(13)28-16(18,19)20/h6-8,11,21H,3-5,9H2,1-2H3,(H,22,23)
InChIKeyFERFBTFCGJPQOA-UHFFFAOYSA-N
MW505.31 g/mol
LogP2.47
Rot. Bonds10

About methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate

methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate (PubChem CID 3865702) has the molecular formula C16H20BrF3N2O6S and a molecular weight of 505.31 g/mol. Its IUPAC name is methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate
PubChem CID3865702
Molecular FormulaC16H20BrF3N2O6S
Molecular Weight505.31 g/mol
Exact Mass504.02
IUPAC Namemethyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C(=O)OC
InChIInChI=1S/C16H20BrF3N2O6S/c1-3-4-5-11(15(24)27-2)22-14(23)9-21-29(25,26)13-7-6-10(17)8-12(13)28-16(18,19)20/h6-8,11,21H,3-5,9H2,1-2H3,(H,22,23)
InChIKeyFERFBTFCGJPQOA-UHFFFAOYSA-N
XLogP2.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate with MolForge

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Related Compounds

4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 3427000
methyl 3-[[2-[(1-methoxy-1-oxohexan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3699579
methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate
CID 3760299
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 3703624
4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 5220861
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propylacetamide
CID 103193135
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate?
The IUPAC name of methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate (CID 3865702) is methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate is CCCCC(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate?
The InChIKey is FERFBTFCGJPQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N2O6S/c1-3-4-5-11(15(24)27-2)22-14(23)9-21-29(25,26)13-7-6-10(17)8-12(13)28-16(18,19)20/h6-8,11,21H,3-5,9H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate?
methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate has a molecular weight of 505.31 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate is sourced from PubChem (CID 3865702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).