2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide

C12H16Br3NO2S — CID 80672347

IUPAC2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCBr)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H16Br3NO2S/c1-9(2)16(7-3-6-13)19(17,18)12-8-10(14)4-5-11(12)15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyFGARVHUCEYMCHR-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.40
Rot. Bonds6

About 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide

2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 80672347) has the molecular formula C12H16Br3NO2S and a molecular weight of 478.04 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID80672347
Molecular FormulaC12H16Br3NO2S
Molecular Weight478.04 g/mol
Exact Mass474.85
IUPAC Name2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCBr)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H16Br3NO2S/c1-9(2)16(7-3-6-13)19(17,18)12-8-10(14)4-5-11(12)15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyFGARVHUCEYMCHR-UHFFFAOYSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide (CID 80672347) is 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCCBr)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is FGARVHUCEYMCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br3NO2S/c1-9(2)16(7-3-6-13)19(17,18)12-8-10(14)4-5-11(12)15/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide?
2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 478.04 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 80672347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).