4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid

C11H22N2O4S — CID 80540504

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

About 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid

4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid (PubChem CID 80540504) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
PubChem CID80540504
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-10(11(14)15)6-7-12-18(16,17)13-8-4-2-3-5-9-13/h10,12H,2-9H2,1H3,(H,14,15)
InChIKeyRIRZYUFMVLCQEF-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

2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 80540441
4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid
CID 80537972
N-(3-hydroxybutyl)piperidine-1-sulfonamide
CID 64911230
2-amino-4-(piperidin-1-ylsulfonylamino)butanoic acid
CID 70945674
(2S)-2-hydroxy-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 104934018
N-[(3R)-3-aminobutyl]azepane-1-sulfonamide
CID 95037628
N-(3-bromobutyl)piperidine-1-sulfonamide
CID 114297689
2-methyl-5-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 104682900
4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43094874
(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid
CID 28783951
4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid
CID 81065684
2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43470014

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid (CID 80540504) is 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid is CC(CCNS(=O)(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid?
The InChIKey is RIRZYUFMVLCQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-10(11(14)15)6-7-12-18(16,17)13-8-4-2-3-5-9-13/h10,12H,2-9H2,1H3,(H,14,15).
What are the key properties of 4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid?
4-(azepan-1-ylsulfonylamino)-2-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)-2-methylbutanoic acid is sourced from PubChem (CID 80540504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).