3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride

C13H17Cl2NO4S — CID 107100736

IUPAC3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCOC(C)C
InChIInChI=1S/C13H17Cl2NO4S/c1-8(2)20-5-4-16-13(17)11-6-10(21(15,18)19)7-12(14)9(11)3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyRERMLMHQKJIRLE-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.73
Rot. Bonds6

About 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride

3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 107100736) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
PubChem CID107100736
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCOC(C)C
InChIInChI=1S/C13H17Cl2NO4S/c1-8(2)20-5-4-16-13(17)11-6-10(21(15,18)19)7-12(14)9(11)3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyRERMLMHQKJIRLE-UHFFFAOYSA-N
XLogP2.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.73
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

4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766605
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766569
2-chloro-N-(2-propan-2-yloxyethyl)-5-sulfamoylbenzamide
CID 104600938
3-chloro-N-(2-methoxyethyl)-2-methyl-5-sulfamoylbenzamide
CID 107100880
3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100767
3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100777
3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
CID 107100578
3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 107100588
1-propan-2-yl-5-(2-propan-2-yloxyethylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611509
2-methyl-5-(2-propan-2-yloxyethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 104766618
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride (CID 107100736) is 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride is Cc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCOC(C)C.
What is the InChIKey of 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is RERMLMHQKJIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-8(2)20-5-4-16-13(17)11-6-10(21(15,18)19)7-12(14)9(11)3/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 354.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 107100736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).