5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid

C12H17NO6S — CID 107404061

IUPAC5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid
SMILESCC1(O)CCCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C12H17NO6S/c1-12(16)5-2-7-13(8-6-12)20(17,18)10-4-3-9(19-10)11(14)15/h3-4,16H,2,5-8H2,1H3,(H,14,15)
InChIKeyKSYKBPMXQGXPKD-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.90
Rot. Bonds3

About 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid

5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid (PubChem CID 107404061) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid
PubChem CID107404061
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid
SMILESCC1(O)CCCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C12H17NO6S/c1-12(16)5-2-7-13(8-6-12)20(17,18)10-4-3-9(19-10)11(14)15/h3-4,16H,2,5-8H2,1H3,(H,14,15)
InChIKeyKSYKBPMXQGXPKD-UHFFFAOYSA-N
XLogP0.90
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-acetylpiperazin-1-yl)sulfonylfuran-2-carboxylic acid
CID 29077415
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
5-(3-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 43149837
5-(3-hydroxy-3-propylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215788
methyl 5-pyrrolidin-1-ylsulfonylfuran-2-carboxylate
CID 716787
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 93086341
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 93025181
5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120552103
4-methyl-1-[4-(methylamino)phenyl]sulfonylazepan-4-ol
CID 107405201
1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
CID 107404137
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
CID 107404041
5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 114776516

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid (CID 107404061) is 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid is CC1(O)CCCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid?
The InChIKey is KSYKBPMXQGXPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-12(16)5-2-7-13(8-6-12)20(17,18)10-4-3-9(19-10)11(14)15/h3-4,16H,2,5-8H2,1H3,(H,14,15).
What are the key properties of 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid?
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 107404061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).