2,6-difluoro-3-(pentylsulfonylamino)benzoic acid

C12H15F2NO4S — CID 135240282

IUPAC2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
SMILESCCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C12H15F2NO4S/c1-2-3-4-7-20(18,19)15-9-6-5-8(13)10(11(9)14)12(16)17/h5-6,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyFCDAYTOPDFEQAN-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.59
Rot. Bonds7

About 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid

2,6-difluoro-3-(pentylsulfonylamino)benzoic acid (PubChem CID 135240282) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
PubChem CID135240282
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
SMILESCCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C12H15F2NO4S/c1-2-3-4-7-20(18,19)15-9-6-5-8(13)10(11(9)14)12(16)17/h5-6,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyFCDAYTOPDFEQAN-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoic acid
CID 67052501
sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
CID 160924855
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
CID 44608762
N-(2,4-difluoro-3-propan-2-ylphenyl)propane-1-sulfonamide
CID 166951325
3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
CID 123294885
butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
CID 66827084
N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
CID 53419003
2,6-difluoro-3-(propylsulfinylamino)benzoic acid
CID 137483384
2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 61457587
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
N-(4-chloro-2-hydroxyphenyl)butane-1-sulfonamide
CID 81434097

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid (CID 135240282) is 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid is CCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid?
The InChIKey is FCDAYTOPDFEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-2-3-4-7-20(18,19)15-9-6-5-8(13)10(11(9)14)12(16)17/h5-6,15H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid?
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid has a molecular weight of 307.32 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(pentylsulfonylamino)benzoic acid is sourced from PubChem (CID 135240282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).