2-(2-ethylazepan-1-yl)sulfonylpropanoic acid

C11H21NO4S — CID 104689170

IUPAC2-(2-ethylazepan-1-yl)sulfonylpropanoic acid
SMILESCCC1CCCCCN1S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-10-7-5-4-6-8-12(10)17(15,16)9(2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyJWCGYPCPFQCVQS-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.44
Rot. Bonds4

About 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid

2-(2-ethylazepan-1-yl)sulfonylpropanoic acid (PubChem CID 104689170) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)sulfonylpropanoic acid
PubChem CID104689170
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-(2-ethylazepan-1-yl)sulfonylpropanoic acid
SMILESCCC1CCCCCN1S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-10-7-5-4-6-8-12(10)17(15,16)9(2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyJWCGYPCPFQCVQS-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 107215353
2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid
CID 61458091
1-(bromomethylsulfonyl)-2-ethylpiperidine
CID 83093366
2-(2-ethylpiperidin-1-yl)propanoic acid
CID 20985444
2-(azocan-1-ylsulfonyl)propanoic acid
CID 61454612
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)propanoic acid
CID 82747844
(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane
CID 99809995
1-(1-methylsulfonylazepan-2-yl)propan-2-ol
CID 79559855
1-(2-ethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 60857611
1-(3-chloro-2-methylpropyl)sulfonyl-2-ethylpiperidine
CID 79585022
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid
CID 112622457
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
CID 104690934

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid (CID 104689170) is 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid is CCC1CCCCCN1S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid?
The InChIKey is JWCGYPCPFQCVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-10-7-5-4-6-8-12(10)17(15,16)9(2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid?
2-(2-ethylazepan-1-yl)sulfonylpropanoic acid has a molecular weight of 263.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 104689170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).