3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide

C12H17Br2NO2S — CID 21492131

IUPAC3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(S(N)(=O)=O)c(C(C)C)c(Br)c1Br
InChIInChI=1S/C12H17Br2NO2S/c1-6(2)8-5-9(18(15,16)17)10(7(3)4)12(14)11(8)13/h5-7H,1-4H3,(H2,15,16,17)
InChIKeyZFCZUKOLBJQWMU-UHFFFAOYSA-N
MW399.15 g/mol
LogP4.11
Rot. Bonds3

About 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide

3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide (PubChem CID 21492131) has the molecular formula C12H17Br2NO2S and a molecular weight of 399.15 g/mol. Its IUPAC name is 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide
PubChem CID21492131
Molecular FormulaC12H17Br2NO2S
Molecular Weight399.15 g/mol
Exact Mass396.93
IUPAC Name3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(S(N)(=O)=O)c(C(C)C)c(Br)c1Br
InChIInChI=1S/C12H17Br2NO2S/c1-6(2)8-5-9(18(15,16)17)10(7(3)4)12(14)11(8)13/h5-7H,1-4H3,(H2,15,16,17)
InChIKeyZFCZUKOLBJQWMU-UHFFFAOYSA-N
XLogP4.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide?
The IUPAC name of 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide (CID 21492131) is 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide?
The canonical SMILES for 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide is CC(C)c1cc(S(N)(=O)=O)c(C(C)C)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide?
The InChIKey is ZFCZUKOLBJQWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S/c1-6(2)8-5-9(18(15,16)17)10(7(3)4)12(14)11(8)13/h5-7H,1-4H3,(H2,15,16,17).
What are the key properties of 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide?
3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide has a molecular weight of 399.15 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2,5-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 21492131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).