methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate

C15H22FNO4S — CID 164670399

IUPACmethyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)CC(F)CCCN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22FNO4S/c1-12-6-8-14(9-7-12)22(19,20)17(2)10-4-5-13(16)11-15(18)21-3/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyCGFRRNQHRRNXEZ-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.30
Rot. Bonds8

About methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate

methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 164670399) has the molecular formula C15H22FNO4S and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID164670399
Molecular FormulaC15H22FNO4S
Molecular Weight331.41 g/mol
Exact Mass331.13
IUPAC Namemethyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)CC(F)CCCN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22FNO4S/c1-12-6-8-14(9-7-12)22(19,20)17(2)10-4-5-13(16)11-15(18)21-3/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyCGFRRNQHRRNXEZ-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate (CID 164670399) is methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate is COC(=O)CC(F)CCCN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is CGFRRNQHRRNXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4S/c1-12-6-8-14(9-7-12)22(19,20)17(2)10-4-5-13(16)11-15(18)21-3/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate?
methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 331.41 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 164670399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).