2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride

C13H16BrClFNO3S — CID 104830358

IUPAC2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride
SMILESCC(NC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F)C(C)(C)C
InChIInChI=1S/C13H16BrClFNO3S/c1-7(13(2,3)4)17-12(18)8-5-11(21(15,19)20)9(14)6-10(8)16/h5-7H,1-4H3,(H,17,18)
InChIKeyPDYYXGFYWZUCOY-UHFFFAOYSA-N
MW400.70 g/mol
LogP3.68
Rot. Bonds3

About 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride

2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride (PubChem CID 104830358) has the molecular formula C13H16BrClFNO3S and a molecular weight of 400.70 g/mol. Its IUPAC name is 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride
PubChem CID104830358
Molecular FormulaC13H16BrClFNO3S
Molecular Weight400.70 g/mol
Exact Mass398.97
IUPAC Name2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride
SMILESCC(NC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F)C(C)(C)C
InChIInChI=1S/C13H16BrClFNO3S/c1-7(13(2,3)4)17-12(18)8-5-11(21(15,19)20)9(14)6-10(8)16/h5-7H,1-4H3,(H,17,18)
InChIKeyPDYYXGFYWZUCOY-UHFFFAOYSA-N
XLogP3.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

5-chloro-3-(3,3-dimethylbutan-2-ylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 104830356
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370283
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
2-bromo-4-fluoro-5-[(2-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 65396064
4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371585
2-bromo-5-(cyclopentylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367755
2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
4-bromo-N-(1-cyclopropylethyl)-2-fluoro-5-sulfamoylbenzamide
CID 65387022
5-acetamido-2-bromo-4-fluorobenzenesulfonyl chloride
CID 13488965
3-bromo-N-(3,3-dimethylbutan-2-yl)-2-methyl-5-sulfamoylbenzamide
CID 104830398
5-bromo-N-[(2R)-3,3-dimethylbutan-2-yl]-2-methyl-3-sulfamoylbenzamide
CID 95786902
2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371490

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride (CID 104830358) is 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride is CC(NC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F)C(C)(C)C.
What is the InChIKey of 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride?
The InChIKey is PDYYXGFYWZUCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO3S/c1-7(13(2,3)4)17-12(18)8-5-11(21(15,19)20)9(14)6-10(8)16/h5-7H,1-4H3,(H,17,18).
What are the key properties of 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride?
2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride has a molecular weight of 400.70 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 104830358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).