4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide

C18H22BrNO2S — CID 22204714

IUPAC4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
SMILESCCC(C)c1ccc(C(C)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H22BrNO2S/c1-4-13(2)15-5-7-16(8-6-15)14(3)20-23(21,22)18-11-9-17(19)10-12-18/h5-14,20H,4H2,1-3H3
InChIKeyCBCFVHVITHDICN-UHFFFAOYSA-N
MW396.35 g/mol
LogP5.00
Rot. Bonds6

About 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide

4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide (PubChem CID 22204714) has the molecular formula C18H22BrNO2S and a molecular weight of 396.35 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
PubChem CID22204714
Molecular FormulaC18H22BrNO2S
Molecular Weight396.35 g/mol
Exact Mass395.06
IUPAC Name4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
SMILESCCC(C)c1ccc(C(C)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H22BrNO2S/c1-4-13(2)15-5-7-16(8-6-15)14(3)20-23(21,22)18-11-9-17(19)10-12-18/h5-14,20H,4H2,1-3H3
InChIKeyCBCFVHVITHDICN-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 51249409
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165405
4-butan-2-yl-N-[1-(4-tert-butylphenyl)ethyl]benzenesulfonamide
CID 22772316
4-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7937746
4-butan-2-yl-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201321
N-[1-(4-butan-2-ylphenyl)ethyl]-4-ethoxybenzenesulfonamide
CID 22204718
4-butan-2-yl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854220
N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868995
4-butan-2-yl-N-(2,4-dibromophenyl)benzenesulfonamide
CID 22773581
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
N-[(2R)-1-aminopropan-2-yl]-4-butan-2-ylbenzenesulfonamide
CID 104873238

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide (CID 22204714) is 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide is CCC(C)c1ccc(C(C)NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide?
The InChIKey is CBCFVHVITHDICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2S/c1-4-13(2)15-5-7-16(8-6-15)14(3)20-23(21,22)18-11-9-17(19)10-12-18/h5-14,20H,4H2,1-3H3.
What are the key properties of 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide?
4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide has a molecular weight of 396.35 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 22204714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).