4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride

C12H15Cl2NO4S — CID 104766605

IUPAC4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)OCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-8(2)19-6-5-15-12(16)10-7-9(20(14,17)18)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyVHFZJMFKWODUGQ-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.42
Rot. Bonds6

About 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride

4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 104766605) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
PubChem CID104766605
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)OCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-8(2)19-6-5-15-12(16)10-7-9(20(14,17)18)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyVHFZJMFKWODUGQ-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl 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

2-chloro-N-(2-propan-2-yloxyethyl)-5-sulfamoylbenzamide
CID 104600938
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
4-chloro-3-(2-ethoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65371525
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
2-chloro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 47101010
1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611509
4-chloro-3-[2-methoxyethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 82942854
5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766569
4-bromo-2-hydroxy-N-(2-propan-2-yloxyethyl)benzamide
CID 113429309
4-chloro-3-(cyclohexylmethylcarbamoyl)benzenesulfonyl chloride
CID 65371129
2,5-dichloro-N-(2-propan-2-yloxyethyl)-3-sulfamoylbenzamide
CID 104766713

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride (CID 104766605) is 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride is CC(C)OCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is VHFZJMFKWODUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-8(2)19-6-5-15-12(16)10-7-9(20(14,17)18)3-4-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 340.23 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 104766605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).