5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid

C12H15F2NO4S — CID 82683500

IUPAC5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO4S/c1-8(2-5-12(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)
InChIKeyMNMLZZMRXDRRFG-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.74
Rot. Bonds7

About 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid

5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 82683500) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID82683500
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO4S/c1-8(2-5-12(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)
InChIKeyMNMLZZMRXDRRFG-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

5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683808
5-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683197
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360
5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82013121
3-[[(3,4-difluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066946
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
3,4-difluoro-N-(2-hydroxypentyl)benzenesulfonamide
CID 115754475
3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66091028
methyl 2-chloro-3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 103493543
3-[(3,4-difluorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 24539448
4-[(4-bromo-3-fluorophenyl)sulfonylamino]pentanoic acid
CID 104936319
3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47101515

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid (CID 82683500) is 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid is CC(CCC(=O)O)CNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is MNMLZZMRXDRRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-8(2-5-12(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 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid?
5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic 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 5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82683500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).