4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride

C13H16BrClFNO3S — CID 65371585

IUPAC4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(NC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br)C(C)C
InChIInChI=1S/C13H16BrClFNO3S/c1-4-11(7(2)3)17-13(18)8-5-12(21(15,19)20)10(16)6-9(8)14/h5-7,11H,4H2,1-3H3,(H,17,18)
InChIKeyVPYRYLGEJXGWST-UHFFFAOYSA-N
MW400.70 g/mol
LogP3.68
Rot. Bonds5

About 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride

4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65371585) has the molecular formula C13H16BrClFNO3S and a molecular weight of 400.70 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65371585
Molecular FormulaC13H16BrClFNO3S
Molecular Weight400.70 g/mol
Exact Mass398.97
IUPAC Name4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(NC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br)C(C)C
InChIInChI=1S/C13H16BrClFNO3S/c1-4-11(7(2)3)17-13(18)8-5-12(21(15,19)20)10(16)6-9(8)14/h5-7,11H,4H2,1-3H3,(H,17,18)
InChIKeyVPYRYLGEJXGWST-UHFFFAOYSA-N
XLogP3.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-difluoro-3-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371574
4-methyl-2-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65453932
4-bromo-2-fluoro-5-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 102701096
2-bromo-5-(2-methylpentan-3-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65371395
2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 104830358
4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368260
4-bromo-2-fluoro-N-(2-methylpentan-3-yl)benzamide
CID 54949695
2-bromo-4-fluoro-N-propan-2-yl-5-sulfamoylbenzamide
CID 65375937
4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65398773
4-bromo-5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368132
5-amino-2-bromo-4-fluoro-N-pentan-3-ylbenzamide
CID 55118098
5-amino-2-bromo-4-fluoro-N-(3-methylpentan-2-yl)benzamide
CID 62816658

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 65371585) is 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride is CCC(NC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br)C(C)C.
What is the InChIKey of 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is VPYRYLGEJXGWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO3S/c1-4-11(7(2)3)17-13(18)8-5-12(21(15,19)20)10(16)6-9(8)14/h5-7,11H,4H2,1-3H3,(H,17,18).
What are the key properties of 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride?
4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 400.70 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65371585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).