3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride

C11H8BrClF3NO3S — CID 106213459

IUPAC3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride
SMILESO=C(NC1(C(F)(F)F)CC1)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H8BrClF3NO3S/c12-7-3-6(4-8(5-7)21(13,19)20)9(18)17-10(1-2-10)11(14,15)16/h3-5H,1-2H2,(H,17,18)
InChIKeyNINQLHUMMMSOSQ-UHFFFAOYSA-N
MW406.61 g/mol
LogP3.20
Rot. Bonds3

About 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride

3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride (PubChem CID 106213459) has the molecular formula C11H8BrClF3NO3S and a molecular weight of 406.61 g/mol. Its IUPAC name is 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride
PubChem CID106213459
Molecular FormulaC11H8BrClF3NO3S
Molecular Weight406.61 g/mol
Exact Mass404.90
IUPAC Name3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride
SMILESO=C(NC1(C(F)(F)F)CC1)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H8BrClF3NO3S/c12-7-3-6(4-8(5-7)21(13,19)20)9(18)17-10(1-2-10)11(14,15)16/h3-5H,1-2H2,(H,17,18)
InChIKeyNINQLHUMMMSOSQ-UHFFFAOYSA-N
XLogP3.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride
CID 106213462
3-bromo-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
CID 106292523
3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride
CID 65371168
3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride
CID 114546488
3-amino-5-methylsulfonyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106208285
3-bromo-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368395
3-sulfamoyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106213729
3-bromo-5-[(2-ethoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 114942395
4-sulfamoyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 114159062
2-bromo-5-sulfamoyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106219415
4-bromo-3-(trifluoromethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 103808061
2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophene-3-sulfonyl chloride
CID 106219395

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride (CID 106213459) is 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride is O=C(NC1(C(F)(F)F)CC1)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride?
The InChIKey is NINQLHUMMMSOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3NO3S/c12-7-3-6(4-8(5-7)21(13,19)20)9(18)17-10(1-2-10)11(14,15)16/h3-5H,1-2H2,(H,17,18).
What are the key properties of 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride?
3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride has a molecular weight of 406.61 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 106213459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).