5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride

C13H17BrClNO4S — CID 104766569

IUPAC5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(C(=O)NCCOC(C)C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO4S/c1-8(2)20-5-4-16-13(17)11-6-10(14)7-12(9(11)3)21(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyOLTPWUQPZUVDIC-UHFFFAOYSA-N
MW398.71 g/mol
LogP2.84
Rot. Bonds6

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

5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 104766569) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
PubChem CID104766569
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(C(=O)NCCOC(C)C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17BrClNO4S/c1-8(2)20-5-4-16-13(17)11-6-10(14)7-12(9(11)3)21(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyOLTPWUQPZUVDIC-UHFFFAOYSA-N
XLogP2.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 52.84
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-bromo-3-(2-methoxyethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65368654
5-bromo-2-chloro-N-(2-propan-2-yloxyethyl)-3-sulfamoylbenzamide
CID 104766693
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368840
5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396511
2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766575
2-methyl-5-(2-propan-2-yloxyethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 104766618
4-bromo-2-hydroxy-N-(2-propan-2-yloxyethyl)benzamide
CID 113429309
4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766605
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
5-bromo-2-methyl-N-propyl-3-sulfamoylbenzamide
CID 65375922
5-bromo-2-methyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65375575

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride (CID 104766569) is 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride is Cc1c(C(=O)NCCOC(C)C)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is OLTPWUQPZUVDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-8(2)20-5-4-16-13(17)11-6-10(14)7-12(9(11)3)21(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 398.71 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 104766569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).