2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide

C13H18Br2N2O2S — CID 81326902

IUPAC2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CCCCN2)cc1Br
InChIInChI=1S/C13H18Br2N2O2S/c1-9-6-12(15)13(7-11(9)14)20(18,19)17-8-10-4-2-3-5-16-10/h6-7,10,16-17H,2-5,8H2,1H3
InChIKeyPACDCIITNILAHB-UHFFFAOYSA-N
MW426.17 g/mol
LogP2.94
Rot. Bonds4

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

2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide (PubChem CID 81326902) has the molecular formula C13H18Br2N2O2S and a molecular weight of 426.17 g/mol. Its IUPAC name is 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
PubChem CID81326902
Molecular FormulaC13H18Br2N2O2S
Molecular Weight426.17 g/mol
Exact Mass423.95
IUPAC Name2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CCCCN2)cc1Br
InChIInChI=1S/C13H18Br2N2O2S/c1-9-6-12(15)13(7-11(9)14)20(18,19)17-8-10-4-2-3-5-16-10/h6-7,10,16-17H,2-5,8H2,1H3
InChIKeyPACDCIITNILAHB-UHFFFAOYSA-N
XLogP2.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794097
2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 114297544
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336
2,5-dimethyl-N-(piperidin-2-ylmethyl)furan-3-sulfonamide
CID 86784602
5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974330
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
4-chloro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 55084488
3,4-dimethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43120052
2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 80708344
2,5-dibromo-4-methyl-N-(morpholin-2-ylmethyl)benzenesulfonamide
CID 115323952
6-bromo-2-oxo-N-(pyrrolidin-2-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 83231292
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 119974135

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide (CID 81326902) is 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCC2CCCCN2)cc1Br.
What is the InChIKey of 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is PACDCIITNILAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2S/c1-9-6-12(15)13(7-11(9)14)20(18,19)17-8-10-4-2-3-5-16-10/h6-7,10,16-17H,2-5,8H2,1H3.
What are the key properties of 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide?
2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 426.17 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81326902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).