methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate

C14H18F3NO4S — CID 154713833

IUPACmethyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
SMILESCOC(=O)CCCC(Cc1ccccc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-22-13(19)9-5-8-12(10-11-6-3-2-4-7-11)18-23(20,21)14(15,16)17/h2-4,6-7,12,18H,5,8-10H2,1H3
InChIKeyJRWCMQAUQXRCBP-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.38
Rot. Bonds8

About methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate

methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate (PubChem CID 154713833) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
PubChem CID154713833
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Namemethyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
SMILESCOC(=O)CCCC(Cc1ccccc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-22-13(19)9-5-8-12(10-11-6-3-2-4-7-11)18-23(20,21)14(15,16)17/h2-4,6-7,12,18H,5,8-10H2,1H3
InChIKeyJRWCMQAUQXRCBP-UHFFFAOYSA-N
XLogP2.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-phenyl-4-(trifluoromethylsulfonylamino)heptanoate
CID 138973900
methyl 5-anilino-6,6,6-trifluorohexanoate
CID 46193888
methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate
CID 55169386
N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 135040471
methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate
CID 96527775
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
fluoro 5-methyl-6-phenylhexanoate
CID 174615572
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 4-[[2-(methylamino)acetyl]amino]-5-phenylpentanoate;hydrochloride
CID 120705550
methyl 6-benzylundecanoate
CID 58960739
methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate
CID 175954688
methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
CID 97251004

Frequently Asked Questions

What is the IUPAC name of methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate?
The IUPAC name of methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate (CID 154713833) is methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate.
What is the SMILES notation for methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate?
The canonical SMILES for methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate is COC(=O)CCCC(Cc1ccccc1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate?
The InChIKey is JRWCMQAUQXRCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-22-13(19)9-5-8-12(10-11-6-3-2-4-7-11)18-23(20,21)14(15,16)17/h2-4,6-7,12,18H,5,8-10H2,1H3.
What are the key properties of methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate?
methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate has a molecular weight of 353.36 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate is sourced from PubChem (CID 154713833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).