3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide

C11H15BrFNO2S — CID 142614077

IUPAC3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1c(F)cc(S(=O)(=O)NC(C)(C)C)cc1Br
InChIInChI=1S/C11H15BrFNO2S/c1-7-9(12)5-8(6-10(7)13)17(15,16)14-11(2,3)4/h5-6,14H,1-4H3
InChIKeyGATSNJSDRVVIML-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.97
Rot. Bonds2

About 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide

3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide (PubChem CID 142614077) has the molecular formula C11H15BrFNO2S and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide
PubChem CID142614077
Molecular FormulaC11H15BrFNO2S
Molecular Weight324.22 g/mol
Exact Mass323.00
IUPAC Name3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1c(F)cc(S(=O)(=O)NC(C)(C)C)cc1Br
InChIInChI=1S/C11H15BrFNO2S/c1-7-9(12)5-8(6-10(7)13)17(15,16)14-11(2,3)4/h5-6,14H,1-4H3
InChIKeyGATSNJSDRVVIML-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Bromo-4-methylbenzene-1-sulfonamide
CID 18400117
3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide
CID 71979551
3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide
CID 75389580
N-Butyl 3-bromo-4-methylbenzenesulfonamide
CID 7213297
3-Bromo-6-fluoro-2,4-dimethylbenzene-1-sulfonamide
CID 154814253
3-Bromo-N-tert-butylbenzene-1-sulfonamide
CID 4820926
3-bromo-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 4820928
N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide
CID 86780578
N-(2-aminoethyl)-3-bromo-4-methylbenzenesulfonamide
CID 86780580
N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide
CID 86780588
N-(2-aminopropyl)-3-bromo-4-methylbenzenesulfonamide
CID 119050690
N-tert-butyl-4-bromomethyl-2-fluorobenzenesulfonamide
CID 10881860

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide (CID 142614077) is 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide is Cc1c(F)cc(S(=O)(=O)NC(C)(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide?
The InChIKey is GATSNJSDRVVIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2S/c1-7-9(12)5-8(6-10(7)13)17(15,16)14-11(2,3)4/h5-6,14H,1-4H3.
What are the key properties of 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide?
3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide has a molecular weight of 324.22 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-5-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 142614077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).