5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid

C14H21NO4S2 — CID 104689156

IUPAC5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(C)c(C(=O)O)s1
InChIInChI=1S/C14H21NO4S2/c1-3-11-7-5-4-6-8-15(11)21(18,19)12-9-10(2)13(20-12)14(16)17/h9,11H,3-8H2,1-2H3,(H,16,17)
InChIKeySGLISTAAGZYIMS-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.10
Rot. Bonds4

About 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid

5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid (PubChem CID 104689156) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
PubChem CID104689156
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(C)c(C(=O)O)s1
InChIInChI=1S/C14H21NO4S2/c1-3-11-7-5-4-6-8-15(11)21(18,19)12-9-10(2)13(20-12)14(16)17/h9,11H,3-8H2,1-2H3,(H,16,17)
InChIKeySGLISTAAGZYIMS-UHFFFAOYSA-N
XLogP3.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
CID 104692838
5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43612947
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-(chloromethyl)piperidine
CID 79989386
2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80671382
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
[3-methyl-5-(2-propylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 83057755
1-(5-chlorothiophen-2-yl)sulfonyl-2-ethylpiperidine
CID 19682804
N-[5-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 27242370
N-methyl-1-[3-methyl-5-(2-propylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 83044541
4-(2-ethylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 79588507
2-ethyl-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 110429024
[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988663

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid (CID 104689156) is 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid is CCC1CCCCCN1S(=O)(=O)c1cc(C)c(C(=O)O)s1.
What is the InChIKey of 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid?
The InChIKey is SGLISTAAGZYIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-3-11-7-5-4-6-8-15(11)21(18,19)12-9-10(2)13(20-12)14(16)17/h9,11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid?
5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 104689156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).