3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid

C12H13F2NO4S2 — CID 104654542

IUPAC3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCCSCC2)c1
InChIInChI=1S/C12H13F2NO4S2/c13-9-6-8(12(16)17)7-10(11(9)14)21(18,19)15-2-1-4-20-5-3-15/h6-7H,1-5H2,(H,16,17)
InChIKeyUZLQXVWXPOYYRN-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.79
Rot. Bonds3

About 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid

3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid (PubChem CID 104654542) has the molecular formula C12H13F2NO4S2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
PubChem CID104654542
Molecular FormulaC12H13F2NO4S2
Molecular Weight337.37 g/mol
Exact Mass337.03
IUPAC Name3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCCSCC2)c1
InChIInChI=1S/C12H13F2NO4S2/c13-9-6-8(12(16)17)7-10(11(9)14)21(18,19)15-2-1-4-20-5-3-15/h6-7H,1-5H2,(H,16,17)
InChIKeyUZLQXVWXPOYYRN-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 105112071
3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215050
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207
3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 105115489
4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419326
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 105119204
5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid
CID 62805219
3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 104654399
1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 79189769
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431
4-(2-phenylphenyl)sulfonyl-1,4-thiazepane
CID 51116230

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid (CID 104654542) is 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid is O=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCCSCC2)c1.
What is the InChIKey of 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid?
The InChIKey is UZLQXVWXPOYYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S2/c13-9-6-8(12(16)17)7-10(11(9)14)21(18,19)15-2-1-4-20-5-3-15/h6-7H,1-5H2,(H,16,17).
What are the key properties of 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid?
3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid has a molecular weight of 337.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid is sourced from PubChem (CID 104654542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).