5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride

C12H13Cl2NO4S — CID 82921733

IUPAC5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride
SMILESC=CCNC(=O)C(C)Oc1ccc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13Cl2NO4S/c1-3-6-15-12(16)8(2)19-10-5-4-9(13)7-11(10)20(14,17)18/h3-5,7-8H,1,6H2,2H3,(H,15,16)
InChIKeyGXRLTVGVXYYRKC-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.34
Rot. Bonds6

About 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride

5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride (PubChem CID 82921733) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride
PubChem CID82921733
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride
SMILESC=CCNC(=O)C(C)Oc1ccc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13Cl2NO4S/c1-3-6-15-12(16)8(2)19-10-5-4-9(13)7-11(10)20(14,17)18/h3-5,7-8H,1,6H2,2H3,(H,15,16)
InChIKeyGXRLTVGVXYYRKC-UHFFFAOYSA-N
XLogP2.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride
CID 82911347
2-(4-chloro-2-formylphenoxy)-N-prop-2-enylpropanamide
CID 43324815
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylpropanamide
CID 60881074
2-(2,3-dichloro-4-sulfamoylphenoxy)-N-prop-2-enylpropanamide
CID 82911197
2-(4-fluoro-2-sulfamoylphenoxy)-N-prop-2-enylpropanamide
CID 82915467
2-(2,5-dichloro-4-sulfamoylphenoxy)-N-prop-2-enylpropanamide
CID 82912462
2-(2-fluoro-5-methylphenoxy)-N-prop-2-enylpropanamide
CID 64853364
2-(3-chloro-2-formylphenoxy)-N-prop-2-enylpropanamide
CID 60791308
5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
CID 82910941
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616994
2-(2-hydroxyphenoxy)-N-prop-2-enylpropanamide
CID 43143434
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 124561296

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The IUPAC name of 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride (CID 82921733) is 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The canonical SMILES for 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride is C=CCNC(=O)C(C)Oc1ccc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The InChIKey is GXRLTVGVXYYRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-3-6-15-12(16)8(2)19-10-5-4-9(13)7-11(10)20(14,17)18/h3-5,7-8H,1,6H2,2H3,(H,15,16).
What are the key properties of 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride?
5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride has a molecular weight of 338.21 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride is sourced from PubChem (CID 82921733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).