3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride

C13H17BrClNO4S — CID 65369014

IUPAC3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)c1cc(Br)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17BrClNO4S/c1-5-13(2,3)16-12(17)8-6-9(14)11(20-4)10(7-8)21(15,18)19/h6-7H,5H2,1-4H3,(H,16,17)
InChIKeySINIYZITJINCSG-UHFFFAOYSA-N
MW398.71 g/mol
LogP3.30
Rot. Bonds5

About 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride

3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65369014) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65369014
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)c1cc(Br)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17BrClNO4S/c1-5-13(2,3)16-12(17)8-6-9(14)11(20-4)10(7-8)21(15,18)19/h6-7H,5H2,1-4H3,(H,16,17)
InChIKeySINIYZITJINCSG-UHFFFAOYSA-N
XLogP3.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367557
3-bromo-2-methoxy-5-(3-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370671
3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65371615
3-bromo-5-methoxy-N-(2-methylbutan-2-yl)-4-propoxybenzamide
CID 42989597
3-bromo-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368395
2,6-dibromo-N-(2-methylbutan-2-yl)pyridine-4-carboxamide
CID 140870096
3-bromo-N-cyclobutyl-4-methoxy-5-sulfamoylbenzamide
CID 65386150
N-(1-amino-2-methylpropan-2-yl)-3-bromo-5-methoxy-4-propoxybenzamide
CID 119522830
3-amino-5-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78985037
3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372773
3,4,5-trimethoxy-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 55891061
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65369014) is 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride is CCC(C)(C)NC(=O)c1cc(Br)c(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is SINIYZITJINCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-5-13(2,3)16-12(17)8-6-9(14)11(20-4)10(7-8)21(15,18)19/h6-7H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
3-bromo-2-methoxy-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 398.71 g/mol, XLogP of 3.30, 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-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65369014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).