4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid

C11H22N2O4S — CID 43329699

IUPAC4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H22N2O4S/c1-12(8-6-7-11(14)15)18(16,17)13-9-4-2-3-5-10-13/h2-10H2,1H3,(H,14,15)
InChIKeyQKGGTNYTCNCFBR-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.90
Rot. Bonds6

About 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid

4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid (PubChem CID 43329699) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid
PubChem CID43329699
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H22N2O4S/c1-12(8-6-7-11(14)15)18(16,17)13-9-4-2-3-5-10-13/h2-10H2,1H3,(H,14,15)
InChIKeyQKGGTNYTCNCFBR-UHFFFAOYSA-N
XLogP0.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid (CID 43329699) is 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid?
The InChIKey is QKGGTNYTCNCFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-12(8-6-7-11(14)15)18(16,17)13-9-4-2-3-5-10-13/h2-10H2,1H3,(H,14,15).
What are the key properties of 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid?
4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azepan-1-ylsulfonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 43329699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).