3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid

C10H18F3NO4S — CID 83067959

IUPAC3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)CCCC(F)(F)F)CC(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-2-8(6-9(15)16)7-14-19(17,18)5-3-4-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeyWQSXERADEGCJQE-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.75
Rot. Bonds9

About 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid

3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid (PubChem CID 83067959) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid
PubChem CID83067959
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)CCCC(F)(F)F)CC(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-2-8(6-9(15)16)7-14-19(17,18)5-3-4-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeyWQSXERADEGCJQE-UHFFFAOYSA-N
XLogP1.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(Difluoromethylsulfonylamino)methyl]-5-methylhexanoic acid
CID 65524439
5-Methyl-3-[(trifluoromethylsulfonylamino)methyl]hexanoic acid
CID 65524831
(3S)-3-[(difluoromethylsulfonylamino)methyl]-5-methylhexanoic acid
CID 65525210
(3S)-5-methyl-3-[(trifluoromethylsulfonylamino)methyl]hexanoic acid
CID 65525406
4-(Difluoromethylsulfonylamino)-2-methylbutanoic acid
CID 80540349
3-[(Trifluoromethylsulfonylamino)methyl]pentanoic acid
CID 81066446
4-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 81066547
3-[(Difluoromethylsulfonylamino)methyl]pentanoic acid
CID 81066807
4-Ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83047769
4,4-Dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83047772
(3S)-5-methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid
CID 83048016
5-Methyl-3-[(4,4,4-trifluorobutylsulfonylamino)methyl]hexanoic acid
CID 83048017

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid (CID 83067959) is 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid is CCC(CNS(=O)(=O)CCCC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid?
The InChIKey is WQSXERADEGCJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-2-8(6-9(15)16)7-14-19(17,18)5-3-4-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid?
3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid is sourced from PubChem (CID 83067959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).