4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride

C12H16ClNO4S — CID 82921535

IUPAC4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride
SMILESCCC(Oc1cc(C)c(S(=O)(=O)Cl)c(C)c1)C(N)=O
InChIInChI=1S/C12H16ClNO4S/c1-4-10(12(14)15)18-9-5-7(2)11(8(3)6-9)19(13,16)17/h5-6,10H,4H2,1-3H3,(H2,14,15)
InChIKeyFVRSIGWHYUXYEO-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.87
Rot. Bonds5

About 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride

4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride (PubChem CID 82921535) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride
PubChem CID82921535
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride
SMILESCCC(Oc1cc(C)c(S(=O)(=O)Cl)c(C)c1)C(N)=O
InChIInChI=1S/C12H16ClNO4S/c1-4-10(12(14)15)18-9-5-7(2)11(8(3)6-9)19(13,16)17/h5-6,10H,4H2,1-3H3,(H2,14,15)
InChIKeyFVRSIGWHYUXYEO-UHFFFAOYSA-N
XLogP1.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-amino-1-oxobutan-2-yl)oxybenzenesulfonyl chloride
CID 82916384
2-(4-methylphenoxy)butanamide
CID 4980758
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550
2-(1-amino-1-oxobutan-2-yl)oxy-5-chlorobenzenesulfonyl chloride
CID 82922031
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
2-(3-aminophenoxy)butanamide
CID 62901524
2-(4-chlorosulfonyl-3,5-dimethylphenoxy)acetate
CID 22479344
2-(4-ethoxyphenoxy)butanamide
CID 62901060
2-(4-amino-2,5-dimethylphenoxy)butanamide
CID 63181047
2-[3-(aminomethyl)phenoxy]butanamide
CID 55210264
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride (CID 82921535) is 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride is CCC(Oc1cc(C)c(S(=O)(=O)Cl)c(C)c1)C(N)=O.
What is the InChIKey of 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride?
The InChIKey is FVRSIGWHYUXYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-4-10(12(14)15)18-9-5-7(2)11(8(3)6-9)19(13,16)17/h5-6,10H,4H2,1-3H3,(H2,14,15).
What are the key properties of 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride?
4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride has a molecular weight of 305.78 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82921535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).