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

C13H17BrClNO4S — CID 104766575

IUPAC2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(C(=O)NCCOC(C)C)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C13H17BrClNO4S/c1-8(2)20-5-4-16-13(17)10-6-9(3)12(14)11(7-10)21(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyCFFFECNHQJHZIZ-UHFFFAOYSA-N
MW398.71 g/mol
LogP2.84
Rot. Bonds6

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

2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 104766575) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
PubChem CID104766575
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(C(=O)NCCOC(C)C)cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C13H17BrClNO4S/c1-8(2)20-5-4-16-13(17)10-6-9(3)12(14)11(7-10)21(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyCFFFECNHQJHZIZ-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-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766569
4-bromo-3-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 104578560
2-methyl-5-(2-propan-2-yloxyethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 104766618
4-(2-propan-2-yloxyethylcarbamoyl)thiophene-2-sulfonyl chloride
CID 104766562
3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81487869
4-amino-3,5-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 104600972
4-methoxy-3-methylsulfonyl-N-(2-propan-2-yloxyethyl)benzamide
CID 110610417
3,4,5-trifluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 104578530
2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride
CID 65370576
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766605

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride (CID 104766575) is 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride is Cc1cc(C(=O)NCCOC(C)C)cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is CFFFECNHQJHZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-8(2)20-5-4-16-13(17)10-6-9(3)12(14)11(7-10)21(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride?
2-bromo-3-methyl-5-(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 2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 104766575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).