3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride

C12H15BrClNO3S — CID 65371168

IUPAC3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)(C)CNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H15BrClNO3S/c1-12(2,3)7-15-11(16)8-4-9(13)6-10(5-8)19(14,17)18/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyQPMBGICEAQBHHY-UHFFFAOYSA-N
MW368.68 g/mol
LogP3.15
Rot. Bonds3

About 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride

3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65371168) has the molecular formula C12H15BrClNO3S and a molecular weight of 368.68 g/mol. Its IUPAC name is 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65371168
Molecular FormulaC12H15BrClNO3S
Molecular Weight368.68 g/mol
Exact Mass366.96
IUPAC Name3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)(C)CNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H15BrClNO3S/c1-12(2,3)7-15-11(16)8-4-9(13)6-10(5-8)19(14,17)18/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyQPMBGICEAQBHHY-UHFFFAOYSA-N
XLogP3.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.68
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride (CID 65371168) is 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride is CC(C)(C)CNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is QPMBGICEAQBHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3S/c1-12(2,3)7-15-11(16)8-4-9(13)6-10(5-8)19(14,17)18/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride?
3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 368.68 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65371168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).