4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide

C18H22BrNO2S — CID 3822768

IUPAC4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)Nc1ccccc1C(C)CC
InChIInChI=1S/C18H22BrNO2S/c1-4-13(3)16-8-6-7-9-17(16)20-23(21,22)18-11-10-15(19)12-14(18)5-2/h6-13,20H,4-5H2,1-3H3
InChIKeyGEYYLMYJQVNTPO-UHFFFAOYSA-N
MW396.35 g/mol
LogP5.33
Rot. Bonds6

About 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide

4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide (PubChem CID 3822768) has the molecular formula C18H22BrNO2S and a molecular weight of 396.35 g/mol. Its IUPAC name is 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide
PubChem CID3822768
Molecular FormulaC18H22BrNO2S
Molecular Weight396.35 g/mol
Exact Mass395.06
IUPAC Name4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)Nc1ccccc1C(C)CC
InChIInChI=1S/C18H22BrNO2S/c1-4-13(3)16-8-6-7-9-17(16)20-23(21,22)18-11-10-15(19)12-14(18)5-2/h6-13,20H,4-5H2,1-3H3
InChIKeyGEYYLMYJQVNTPO-UHFFFAOYSA-N
XLogP5.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(2R)-butan-2-yl]phenyl]-5-chlorothiophene-2-sulfonamide
CID 8025055
4-bromo-2-ethyl-N-methylbenzenesulfonamide
CID 67059569
N-(2-butan-2-ylphenyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 22774422
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
4-bromo-N-(2-bromo-4-fluorophenyl)-2-ethylbenzenesulfonamide
CID 3369335
N-(2-butan-2-ylphenyl)-3-methylbenzenesulfonamide
CID 25036710
4-bromo-2-ethyl-N-quinolin-3-ylbenzenesulfonamide
CID 3814344
2,4-dibromo-N-(4-bromo-2-ethylphenyl)benzenesulfonamide
CID 81288953
N-(2-butan-2-ylphenyl)-4-fluorobenzenesulfonamide
CID 4678520
3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate
CID 8822853
N-(4-bromo-2-ethylphenyl)-2-fluorobenzenesulfonamide
CID 80974925
N-[2-[(2R)-butan-2-yl]phenyl]thiophene-2-sulfonamide
CID 7949986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide (CID 3822768) is 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide is CCc1cc(Br)ccc1S(=O)(=O)Nc1ccccc1C(C)CC.
What is the InChIKey of 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide?
The InChIKey is GEYYLMYJQVNTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2S/c1-4-13(3)16-8-6-7-9-17(16)20-23(21,22)18-11-10-15(19)12-14(18)5-2/h6-13,20H,4-5H2,1-3H3.
What are the key properties of 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide?
4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide has a molecular weight of 396.35 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-butan-2-ylphenyl)-2-ethylbenzenesulfonamide is sourced from PubChem (CID 3822768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).