4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride

C13H16ClNO4S — CID 82910359

IUPAC4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCC(=O)NC1CC1
InChIInChI=1S/C13H16ClNO4S/c1-8-5-11(20(14,17)18)6-9(2)13(8)19-7-12(16)15-10-3-4-10/h5-6,10H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyCRHPAHQKDARVMU-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.89
Rot. Bonds5

About 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride

4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride (PubChem CID 82910359) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
PubChem CID82910359
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCC(=O)NC1CC1
InChIInChI=1S/C13H16ClNO4S/c1-8-5-11(20(14,17)18)6-9(2)13(8)19-7-12(16)15-10-3-4-10/h5-6,10H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyCRHPAHQKDARVMU-UHFFFAOYSA-N
XLogP1.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 26054636
N-cycloheptyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 9218083
2-(4-bromo-2,6-dimethylphenoxy)-N-cyclododecylacetamide
CID 19175356
N-cyclopropyl-2-(2,6-dichloro-4-sulfamoylphenoxy)acetamide
CID 82914772
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclopentylacetamide
CID 65473029
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911677
N-cyclopropyl-2-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]acetamide
CID 43276771
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclohexylacetamide
CID 65470752
4-[2-(cyclopentylamino)-2-oxoethoxy]-2-methylbenzenesulfonyl chloride
CID 82911512
5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 112620836
2,5-dichloro-4-[2-(cyclopropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910142
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24817967

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride (CID 82910359) is 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCC(=O)NC1CC1.
What is the InChIKey of 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
The InChIKey is CRHPAHQKDARVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-5-11(20(14,17)18)6-9(2)13(8)19-7-12(16)15-10-3-4-10/h5-6,10H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride?
4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82910359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).