5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid

C12H17NO5S2 — CID 107404041

IUPAC5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
SMILESCC1(O)CCCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H17NO5S2/c1-12(16)3-2-5-13(6-4-12)20(17,18)10-7-9(8-19-10)11(14)15/h7-8,16H,2-6H2,1H3,(H,14,15)
InChIKeyANQIILCEUVMRPM-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.37
Rot. Bonds3

About 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid

5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid (PubChem CID 107404041) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
PubChem CID107404041
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
SMILESCC1(O)CCCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H17NO5S2/c1-12(16)3-2-5-13(6-4-12)20(17,18)10-7-9(8-19-10)11(14)15/h7-8,16H,2-6H2,1H3,(H,14,15)
InChIKeyANQIILCEUVMRPM-UHFFFAOYSA-N
XLogP1.37
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-3-carboxylic acid
CID 63158586
1-(4-aminothiophen-2-yl)sulfonyl-4-methylpiperidin-4-ol
CID 81096834
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
CID 55152573
[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
5-(1-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)thiophene-3-carboxylic acid
CID 168726746
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 43430408
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid
CID 63150763
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60681390
5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119221688

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid (CID 107404041) is 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid is CC1(O)CCCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1.
What is the InChIKey of 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid?
The InChIKey is ANQIILCEUVMRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-12(16)3-2-5-13(6-4-12)20(17,18)10-7-9(8-19-10)11(14)15/h7-8,16H,2-6H2,1H3,(H,14,15).
What are the key properties of 5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid?
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 1.37, 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)sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 107404041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).