(3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid

C12H22F3NO4S — CID 83048016

IUPAC(3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid
SMILESCC(C)C[C@H](CNS(=O)(=O)CCCC(F)(F)F)CC(=O)O
InChIInChI=1S/C12H22F3NO4S/c1-9(2)6-10(7-11(17)18)8-16-21(19,20)5-3-4-12(13,14)15/h9-10,16H,3-8H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyIOWNRIOVQROSQK-JTQLQIEISA-N
MW333.37 g/mol
LogP2.39
Rot. Bonds10

About (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid

(3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid (PubChem CID 83048016) has the molecular formula C12H22F3NO4S and a molecular weight of 333.37 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid
PubChem CID83048016
Molecular FormulaC12H22F3NO4S
Molecular Weight333.37 g/mol
Exact Mass333.12
IUPAC Name(3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid
SMILESCC(C)C[C@H](CNS(=O)(=O)CCCC(F)(F)F)CC(=O)O
InChIInChI=1S/C12H22F3NO4S/c1-9(2)6-10(7-11(17)18)8-16-21(19,20)5-3-4-12(13,14)15/h9-10,16H,3-8H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyIOWNRIOVQROSQK-JTQLQIEISA-N
XLogP2.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(Difluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344157
4-[2-(Trifluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344159
4-[2-(Difluoromethylsulfonylamino)ethyl]-5-methylhexanoic acid
CID 64345737
5-Methyl-4-[2-(trifluoromethylsulfonylamino)ethyl]hexanoic acid
CID 64346123
4-Ethyl-6-(trifluoromethylsulfonylamino)hexanoic acid
CID 64348433
6-(Difluoromethylsulfonylamino)-4-ethylhexanoic acid
CID 64350424
4-[2-(Difluoromethylsulfonylamino)ethyl]-5,5-dimethylhexanoic acid
CID 64358947
5,5-Dimethyl-4-[2-(trifluoromethylsulfonylamino)ethyl]hexanoic acid
CID 64359327
6-(Difluoromethylsulfonylamino)-4-methylhexanoic acid
CID 64364545
4-Methyl-6-(trifluoromethylsulfonylamino)hexanoic acid
CID 64365958
6-(Difluoromethylsulfonylamino)-4,4-dimethylhexanoic acid
CID 65284819
4,4-Dimethyl-6-(trifluoromethylsulfonylamino)hexanoic acid
CID 65285166

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid (CID 83048016) is (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid is CC(C)C[C@H](CNS(=O)(=O)CCCC(F)(F)F)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid?
The InChIKey is IOWNRIOVQROSQK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22F3NO4S/c1-9(2)6-10(7-11(17)18)8-16-21(19,20)5-3-4-12(13,14)15/h9-10,16H,3-8H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid is sourced from PubChem (CID 83048016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).