2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide

C12H18Br2N2O2S — CID 80708425

IUPAC2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC(C)N(C)C)cc1Br
InChIInChI=1S/C12H18Br2N2O2S/c1-8-5-11(14)12(6-10(8)13)19(17,18)15-7-9(2)16(3)4/h5-6,9,15H,7H2,1-4H3
InChIKeyLNHZBGDLSTVZJW-UHFFFAOYSA-N
MW414.16 g/mol
LogP2.75
Rot. Bonds5

About 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide

2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide (PubChem CID 80708425) has the molecular formula C12H18Br2N2O2S and a molecular weight of 414.16 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
PubChem CID80708425
Molecular FormulaC12H18Br2N2O2S
Molecular Weight414.16 g/mol
Exact Mass411.95
IUPAC Name2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC(C)N(C)C)cc1Br
InChIInChI=1S/C12H18Br2N2O2S/c1-8-5-11(14)12(6-10(8)13)19(17,18)15-7-9(2)16(3)4/h5-6,9,15H,7H2,1-4H3
InChIKeyLNHZBGDLSTVZJW-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.16
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
2,5-dibromo-N-(2-ethoxypropyl)-4-methylbenzenesulfonamide
CID 113258209
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
CID 115754515
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
2-amino-5-bromo-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 106491580
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
5-bromo-N-[2-(dimethylamino)propyl]-4-methylthiophene-2-sulfonamide
CID 79925416
2,5-dibromo-4-methyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82714913

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide (CID 80708425) is 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCC(C)N(C)C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide?
The InChIKey is LNHZBGDLSTVZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2O2S/c1-8-5-11(14)12(6-10(8)13)19(17,18)15-7-9(2)16(3)4/h5-6,9,15H,7H2,1-4H3.
What are the key properties of 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide?
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide has a molecular weight of 414.16 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 80708425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).