6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid

C12H15F2NO4S — CID 3612894

IUPAC6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO4S/c13-10-6-5-9(8-11(10)14)20(18,19)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)
InChIKeyCSRMPLDUCOMJGM-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.89
Rot. Bonds8

About 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid

6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid (PubChem CID 3612894) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
PubChem CID3612894
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO4S/c13-10-6-5-9(8-11(10)14)20(18,19)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)
InChIKeyCSRMPLDUCOMJGM-UHFFFAOYSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
CID 43241563
3,4-difluoro-N-(6-iodohexyl)benzenesulfonamide
CID 107848959
3,4-difluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 4509651
5-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 62033065
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956
3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47101515
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683500

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid (CID 3612894) is 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid is O=C(O)CCCCCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid?
The InChIKey is CSRMPLDUCOMJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c13-10-6-5-9(8-11(10)14)20(18,19)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17).
What are the key properties of 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid?
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid has a molecular weight of 307.32 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 3612894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).