7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid

C13H17F2NO4S — CID 43241563

IUPAC7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO4S/c14-10-7-11(15)9-12(8-10)21(19,20)16-6-4-2-1-3-5-13(17)18/h7-9,16H,1-6H2,(H,17,18)
InChIKeyVVWAGBSDUTZVNN-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.28
Rot. Bonds9

About 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid

7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid (PubChem CID 43241563) has the molecular formula C13H17F2NO4S and a molecular weight of 321.34 g/mol. Its IUPAC name is 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
PubChem CID43241563
Molecular FormulaC13H17F2NO4S
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO4S/c14-10-7-11(15)9-12(8-10)21(19,20)16-6-4-2-1-3-5-13(17)18/h7-9,16H,1-6H2,(H,17,18)
InChIKeyVVWAGBSDUTZVNN-UHFFFAOYSA-N
XLogP2.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.28
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

methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
CID 43409144
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
5-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 62033065
4-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]butanoic acid
CID 122067620
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606868
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
3-[(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 54881721

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid?
The IUPAC name of 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid (CID 43241563) is 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid?
The canonical SMILES for 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid is O=C(O)CCCCCCNS(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid?
The InChIKey is VVWAGBSDUTZVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c14-10-7-11(15)9-12(8-10)21(19,20)16-6-4-2-1-3-5-13(17)18/h7-9,16H,1-6H2,(H,17,18).
What are the key properties of 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid?
7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid is sourced from PubChem (CID 43241563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).