methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate

C13H17F2NO4S — CID 43409144

IUPACmethyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO4S/c1-20-13(17)5-3-2-4-6-16-21(18,19)12-8-10(14)7-11(15)9-12/h7-9,16H,2-6H2,1H3
InChIKeyIQEANTLNQBZELB-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.98
Rot. Bonds8

About methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate

methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate (PubChem CID 43409144) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
PubChem CID43409144
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Namemethyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO4S/c1-20-13(17)5-3-2-4-6-16-21(18,19)12-8-10(14)7-11(15)9-12/h7-9,16H,2-6H2,1H3
InChIKeyIQEANTLNQBZELB-UHFFFAOYSA-N
XLogP1.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
CID 43241563
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
methyl 6-(thiophen-2-ylsulfonylamino)hexanoate
CID 43404961
methyl 6-[(2,5-dichlorothiophen-3-yl)sulfonylamino]hexanoate
CID 43405598
methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
CID 115602651
methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate
CID 43405597
methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
CID 43423584
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606868
methyl 3-[(3,5-dichlorophenyl)sulfonylamino]propanoate
CID 3874327

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate (CID 43409144) is methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate is COC(=O)CCCCCNS(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate?
The InChIKey is IQEANTLNQBZELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-20-13(17)5-3-2-4-6-16-21(18,19)12-8-10(14)7-11(15)9-12/h7-9,16H,2-6H2,1H3.
What are the key properties of methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate?
methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate has a molecular weight of 321.35 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 43409144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).