3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid

C12H15F2NO4S — CID 81066946

IUPAC3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(F)c(F)c1)CC(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-2-8(5-12(16)17)7-15-20(18,19)9-3-4-10(13)11(14)6-9/h3-4,6,8,15H,2,5,7H2,1H3,(H,16,17)
InChIKeyABOUTHRZAIUZTD-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.74
Rot. Bonds7

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

3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid (PubChem CID 81066946) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid
PubChem CID81066946
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(F)c(F)c1)CC(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-2-8(5-12(16)17)7-15-20(18,19)9-3-4-10(13)11(14)6-9/h3-4,6,8,15H,2,5,7H2,1H3,(H,16,17)
InChIKeyABOUTHRZAIUZTD-UHFFFAOYSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3,4-dichlorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066204
3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066352
5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683500
3,4-difluoro-N-(2-hydroxypentyl)benzenesulfonamide
CID 115754475
methyl 2-chloro-3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 103493543
3-[(1H-pyrazol-4-ylsulfonylamino)methyl]pentanoic acid
CID 81066688
4-amino-N-(2-ethylhexyl)-3-fluorobenzenesulfonamide
CID 107819740
3-[(3,4-difluorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 24539448
3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81066818
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
N-(2-ethylbutyl)-3,4-dimethylbenzenesulfonamide
CID 84512808
N-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]acetamide
CID 26942986

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid (CID 81066946) is 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid is CCC(CNS(=O)(=O)c1ccc(F)c(F)c1)CC(=O)O.
What is the InChIKey of 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is ABOUTHRZAIUZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-2-8(5-12(16)17)7-15-20(18,19)9-3-4-10(13)11(14)6-9/h3-4,6,8,15H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid?
3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 307.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 81066946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).