methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate

C14H17F4NO4S — CID 162410198

IUPACmethyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate
SMILESCOC(=O)CC(CCCNS(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H17F4NO4S/c1-23-13(20)9-10(14(16,17)18)3-2-8-19-24(21,22)12-6-4-11(15)5-7-12/h4-7,10,19H,2-3,8-9H2,1H3
InChIKeyJCURBMAIZVZXFV-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.63
Rot. Bonds8

About methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate

methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate (PubChem CID 162410198) has the molecular formula C14H17F4NO4S and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate
PubChem CID162410198
Molecular FormulaC14H17F4NO4S
Molecular Weight371.35 g/mol
Exact Mass371.08
IUPAC Namemethyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate
SMILESCOC(=O)CC(CCCNS(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H17F4NO4S/c1-23-13(20)9-10(14(16,17)18)3-2-8-19-24(21,22)12-6-4-11(15)5-7-12/h4-7,10,19H,2-3,8-9H2,1H3
InChIKeyJCURBMAIZVZXFV-UHFFFAOYSA-N
XLogP2.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.63
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

ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
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4-chloro-N-(4-methylpentyl)benzenesulfonamide
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N-[3-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 43606529
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
4-fluoro-N-(4-hydrazinyl-4-oxobutyl)benzenesulfonamide
CID 135347429
4-[(4-fluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)butanamide
CID 9411896
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640402
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 7993662
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate?
The IUPAC name of methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate (CID 162410198) is methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate.
What is the SMILES notation for methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate?
The canonical SMILES for methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate is COC(=O)CC(CCCNS(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate?
The InChIKey is JCURBMAIZVZXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO4S/c1-23-13(20)9-10(14(16,17)18)3-2-8-19-24(21,22)12-6-4-11(15)5-7-12/h4-7,10,19H,2-3,8-9H2,1H3.
What are the key properties of methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate?
methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate has a molecular weight of 371.35 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-fluorophenyl)sulfonylamino]-3-(trifluoromethyl)hexanoate is sourced from PubChem (CID 162410198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).