2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid

C17H17F2NO5S — CID 167896052

IUPAC2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCCC2c2ccco2)cc(F)c1F
InChIInChI=1S/C17H17F2NO5S/c18-13-10-11(9-12(16(13)19)17(21)22)26(23,24)20-7-3-1-2-5-14(20)15-6-4-8-25-15/h4,6,8-10,14H,1-3,5,7H2,(H,21,22)
InChIKeyYSLSCUJYDWINGE-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.56
Rot. Bonds4

About 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid

2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid (PubChem CID 167896052) has the molecular formula C17H17F2NO5S and a molecular weight of 385.39 g/mol. Its IUPAC name is 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid
PubChem CID167896052
Molecular FormulaC17H17F2NO5S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Name2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCCC2c2ccco2)cc(F)c1F
InChIInChI=1S/C17H17F2NO5S/c18-13-10-11(9-12(16(13)19)17(21)22)26(23,24)20-7-3-1-2-5-14(20)15-6-4-8-25-15/h4,6,8-10,14H,1-3,5,7H2,(H,21,22)
InChIKeyYSLSCUJYDWINGE-UHFFFAOYSA-N
XLogP3.56
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(benzenesulfonyl)-2-(furan-2-yl)pyrrolidine
CID 51550819
1-(benzenesulfonyl)-2-(furan-2-yl)pyrrolidine
CID 20895729
6-[2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 20895736
N-[4-[2-(furan-2-yl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 20895730
(2S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51550818
3-chloro-5-[2-(furan-2-yl)piperidin-1-yl]sulfonyl-N,4-dimethylbenzamide
CID 155951772
(2R)-1-[3-fluoro-4-(oxan-4-yloxy)phenyl]sulfonyl-2-(furan-2-yl)pyrrolidine
CID 99823476
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 99324019
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 126772153
(2R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(furan-2-yl)pyrrolidine
CID 51550831
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid (CID 167896052) is 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCCCC2c2ccco2)cc(F)c1F.
What is the InChIKey of 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid?
The InChIKey is YSLSCUJYDWINGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S/c18-13-10-11(9-12(16(13)19)17(21)22)26(23,24)20-7-3-1-2-5-14(20)15-6-4-8-25-15/h4,6,8-10,14H,1-3,5,7H2,(H,21,22).
What are the key properties of 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid?
2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid has a molecular weight of 385.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 167896052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).