4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid

C11H22N2O4S — CID 81065684

IUPAC4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(CNS(=O)(=O)N1CCCCCC1)CC(=O)O
InChIInChI=1S/C11H22N2O4S/c1-10(8-11(14)15)9-12-18(16,17)13-6-4-2-3-5-7-13/h10,12H,2-9H2,1H3,(H,14,15)
InChIKeySJXHUMDFAMYWGI-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.81
Rot. Bonds6

About 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid

4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid (PubChem CID 81065684) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid
PubChem CID81065684
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(CNS(=O)(=O)N1CCCCCC1)CC(=O)O
InChIInChI=1S/C11H22N2O4S/c1-10(8-11(14)15)9-12-18(16,17)13-6-4-2-3-5-7-13/h10,12H,2-9H2,1H3,(H,14,15)
InChIKeySJXHUMDFAMYWGI-UHFFFAOYSA-N
XLogP0.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-2-methylbutyl)azepane-1-sulfonamide
CID 66107139
N-(3-amino-2-methylpropyl)pyrrolidine-1-sulfonamide
CID 62667987
N-[2-methyl-3-(methylamino)propyl]pyrrolidine-1-sulfonamide
CID 115302890
N-(2-chloropropyl)pyrrolidine-1-sulfonamide
CID 65033458
N-(4-chloro-2-methylbutyl)pyrrolidine-1-sulfonamide
CID 66090656
N-(4-amino-2-methylbutyl)pyrrolidine-1-sulfonamide
CID 66090218
N-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-1-sulfonamide
CID 102912990
4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
CID 80540504
1-(2-methylbutylsulfamoyl)piperidine-4-carboxylic acid
CID 62693712
1-(2-methylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 62693713
3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
CID 81066190
1-[(4-hydroxy-2-methylbutyl)sulfamoyl]piperidine-3-carboxylic acid
CID 66091534

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid (CID 81065684) is 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid is CC(CNS(=O)(=O)N1CCCCCC1)CC(=O)O.
What is the InChIKey of 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is SJXHUMDFAMYWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-10(8-11(14)15)9-12-18(16,17)13-6-4-2-3-5-7-13/h10,12H,2-9H2,1H3,(H,14,15).
What are the key properties of 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid?
4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 81065684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).