2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride

C13H17Cl2NO4S — CID 82911347

IUPAC2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride
SMILESCCCCNC(=O)C(C)Oc1ccc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-3-4-7-16-13(17)9(2)20-11-6-5-10(14)8-12(11)21(15,18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyORRZRDJURGIUDO-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.95
Rot. Bonds7

About 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride

2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride (PubChem CID 82911347) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride
PubChem CID82911347
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride
SMILESCCCCNC(=O)C(C)Oc1ccc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-3-4-7-16-13(17)9(2)20-11-6-5-10(14)8-12(11)21(15,18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyORRZRDJURGIUDO-UHFFFAOYSA-N
XLogP2.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82921733
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
N-butyl-2-(2-chloro-4-sulfamoylphenoxy)propanamide
CID 82913977
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxypropyl)propanamide
CID 55542671
5-chloro-2-pentan-2-yloxybenzenesulfonyl chloride
CID 107889750
(2S)-N-butyl-2-(2,5-difluorophenoxy)propanamide
CID 95973725
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
CID 82910941
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
N-butan-2-yl-2-(4-chloro-2-sulfamoylphenoxy)propanamide
CID 82917275
2-(1-amino-1-oxobutan-2-yl)oxy-5-chlorobenzenesulfonyl chloride
CID 82922031

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride?
The IUPAC name of 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride (CID 82911347) is 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride?
The canonical SMILES for 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride is CCCCNC(=O)C(C)Oc1ccc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride?
The InChIKey is ORRZRDJURGIUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-3-4-7-16-13(17)9(2)20-11-6-5-10(14)8-12(11)21(15,18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride?
2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride has a molecular weight of 354.26 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 82911347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).