2-(azepan-1-ylsulfonylazaniumyl)acetate

C8H16N2O4S — CID 28783547

IUPAC2-(azepan-1-ylsulfonylazaniumyl)acetate
SMILESO=C([O-])C[NH2+]S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C8H16N2O4S/c11-8(12)7-9-15(13,14)10-5-3-1-2-4-6-10/h9H,1-7H2,(H,11,12)
InChIKeyZFJYZIPYYLJRMT-UHFFFAOYSA-N
MW236.29 g/mol
LogP-2.58
Rot. Bonds4

About 2-(azepan-1-ylsulfonylazaniumyl)acetate

2-(azepan-1-ylsulfonylazaniumyl)acetate (PubChem CID 28783547) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylazaniumyl)acetate.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylazaniumyl)acetate
PubChem CID28783547
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-(azepan-1-ylsulfonylazaniumyl)acetate
SMILESO=C([O-])C[NH2+]S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C8H16N2O4S/c11-8(12)7-9-15(13,14)10-5-3-1-2-4-6-10/h9H,1-7H2,(H,11,12)
InChIKeyZFJYZIPYYLJRMT-UHFFFAOYSA-N
XLogP-2.58
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)pentanoate
CID 28783923
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
(2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate
CID 28783965
piperidine-1-sulfonic acid
CID 558632
2-(azepan-1-ylsulfonyl)ethanesulfonyl chloride
CID 165475141
piperidin-1-yl-(1-piperidin-1-ylsulfonylpiperidin-4-yl)methanone
CID 3564554
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
CID 39730535
4-oxo-4-pyrrolidin-1-ylbutanoate
CID 6950884
2-[1-(azepan-1-ylsulfonyl)azetidin-3-yl]acetic acid
CID 64617232
hydroxy-methylidene-oxo-piperidin-1-yl-λ6-sulfane
CID 91537889
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonylazaniumyl)acetate?
The IUPAC name of 2-(azepan-1-ylsulfonylazaniumyl)acetate (CID 28783547) is 2-(azepan-1-ylsulfonylazaniumyl)acetate.
What is the SMILES notation for 2-(azepan-1-ylsulfonylazaniumyl)acetate?
The canonical SMILES for 2-(azepan-1-ylsulfonylazaniumyl)acetate is O=C([O-])C[NH2+]S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylsulfonylazaniumyl)acetate?
The InChIKey is ZFJYZIPYYLJRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c11-8(12)7-9-15(13,14)10-5-3-1-2-4-6-10/h9H,1-7H2,(H,11,12).
What are the key properties of 2-(azepan-1-ylsulfonylazaniumyl)acetate?
2-(azepan-1-ylsulfonylazaniumyl)acetate has a molecular weight of 236.29 g/mol, XLogP of -2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonylazaniumyl)acetate is sourced from PubChem (CID 28783547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).