2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide

C12H15Br2NO3S — CID 55210127

IUPAC2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1cc(Br)ccc1Br
InChIInChI=1S/C12H15Br2NO3S/c13-10-1-2-11(14)12(7-10)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8H2
InChIKeyCKZKJKTZYPCTFX-UHFFFAOYSA-N
MW413.13 g/mol
LogP2.92
Rot. Bonds4

About 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide

2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 55210127) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID55210127
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Name2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1cc(Br)ccc1Br
InChIInChI=1S/C12H15Br2NO3S/c13-10-1-2-11(14)12(7-10)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8H2
InChIKeyCKZKJKTZYPCTFX-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60921127
2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 52909919
2-bromo-5-(methylaminomethyl)-N-(oxan-4-ylmethyl)furan-3-sulfonamide
CID 106063015
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
2,5-dibromo-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 113239002
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
2,4-difluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110875681
2,4-dibromo-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126545
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
2,5-dibromo-N-(2-bromo-2-cyclopropylethyl)benzenesulfonamide
CID 114294646
2-amino-5-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 63402228

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 55210127) is 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCOCC1)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is CKZKJKTZYPCTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c13-10-1-2-11(14)12(7-10)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8H2.
What are the key properties of 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide?
2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 413.13 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 55210127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).