4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride

C12H16ClNO4S — CID 82910628

IUPAC4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OCC(C)C(N)=O
InChIInChI=1S/C12H16ClNO4S/c1-7-5-11(19(13,16)17)8(2)4-10(7)18-6-9(3)12(14)15/h4-5,9H,6H2,1-3H3,(H2,14,15)
InChIKeyGHNSGHBNFMPRNL-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.73
Rot. Bonds5

About 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride

4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride (PubChem CID 82910628) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
PubChem CID82910628
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OCC(C)C(N)=O
InChIInChI=1S/C12H16ClNO4S/c1-7-5-11(19(13,16)17)8(2)4-10(7)18-6-9(3)12(14)15/h4-5,9H,6H2,1-3H3,(H2,14,15)
InChIKeyGHNSGHBNFMPRNL-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
methyl 2-(4-chlorosulfonyl-2,5-dimethylphenoxy)acetate
CID 99109854
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorobenzenesulfonyl chloride
CID 82917070
4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 78974790
4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82910616
3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 61481541
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride (CID 82910628) is 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C)cc1OCC(C)C(N)=O.
What is the InChIKey of 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride?
The InChIKey is GHNSGHBNFMPRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-7-5-11(19(13,16)17)8(2)4-10(7)18-6-9(3)12(14)15/h4-5,9H,6H2,1-3H3,(H2,14,15).
What are the key properties of 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride?
4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride has a molecular weight of 305.78 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82910628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).