4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide

C13H20BrNO2S — CID 21492035

IUPAC4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide
SMILESCCC(C)c1cc(Br)c(C(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C13H20BrNO2S/c1-5-9(4)11-6-12(14)10(8(2)3)7-13(11)18(15,16)17/h6-9H,5H2,1-4H3,(H2,15,16,17)
InChIKeyAPRKFAZFWHGKQY-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.73
Rot. Bonds4

About 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide

4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide (PubChem CID 21492035) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide
PubChem CID21492035
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide
SMILESCCC(C)c1cc(Br)c(C(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C13H20BrNO2S/c1-5-9(4)11-6-12(14)10(8(2)3)7-13(11)18(15,16)17/h6-9H,5H2,1-4H3,(H2,15,16,17)
InChIKeyAPRKFAZFWHGKQY-UHFFFAOYSA-N
XLogP3.73
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide (CID 21492035) is 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide is CCC(C)c1cc(Br)c(C(C)C)cc1S(N)(=O)=O.
What is the InChIKey of 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide?
The InChIKey is APRKFAZFWHGKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-5-9(4)11-6-12(14)10(8(2)3)7-13(11)18(15,16)17/h6-9H,5H2,1-4H3,(H2,15,16,17).
What are the key properties of 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide?
4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butan-2-yl-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 21492035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).