3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride

C12H15BrClNO4S — CID 65367557

IUPAC3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCOc1c(Br)cc(C(=O)NCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15BrClNO4S/c1-7(2)6-15-12(16)8-4-9(13)11(19-3)10(5-8)20(14,17)18/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyUJRHKVONFFWYRR-UHFFFAOYSA-N
MW384.68 g/mol
LogP2.77
Rot. Bonds5

About 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride

3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65367557) has the molecular formula C12H15BrClNO4S and a molecular weight of 384.68 g/mol. Its IUPAC name is 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65367557
Molecular FormulaC12H15BrClNO4S
Molecular Weight384.68 g/mol
Exact Mass382.96
IUPAC Name3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCOc1c(Br)cc(C(=O)NCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15BrClNO4S/c1-7(2)6-15-12(16)8-4-9(13)11(19-3)10(5-8)20(14,17)18/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyUJRHKVONFFWYRR-UHFFFAOYSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370671
3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65371615
3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65369014
5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 115408885
3,5-dichloro-4-methoxy-N-(2-methylpropyl)benzamide
CID 51217200
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81487869
3-bromo-2,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 24625138
2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 83145232
5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65398816
3-bromo-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65375571
2-methoxy-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65397770

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride (CID 65367557) is 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride is COc1c(Br)cc(C(=O)NCC(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is UJRHKVONFFWYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4S/c1-7(2)6-15-12(16)8-4-9(13)11(19-3)10(5-8)20(14,17)18/h4-5,7H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 384.68 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65367557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).