2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide

C13H18Br2N2O2S — CID 114794097

IUPAC2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCC2CCCN2)cc1Br
InChIInChI=1S/C13H18Br2N2O2S/c1-9-7-12(15)13(8-11(9)14)20(18,19)17-6-4-10-3-2-5-16-10/h7-8,10,16-17H,2-6H2,1H3
InChIKeyQXZWUASFBPIWCP-UHFFFAOYSA-N
MW426.17 g/mol
LogP2.94
Rot. Bonds5

About 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide

2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide (PubChem CID 114794097) has the molecular formula C13H18Br2N2O2S and a molecular weight of 426.17 g/mol. Its IUPAC name is 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
PubChem CID114794097
Molecular FormulaC13H18Br2N2O2S
Molecular Weight426.17 g/mol
Exact Mass423.95
IUPAC Name2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCC2CCCN2)cc1Br
InChIInChI=1S/C13H18Br2N2O2S/c1-9-7-12(15)13(8-11(9)14)20(18,19)17-6-4-10-3-2-5-16-10/h7-8,10,16-17H,2-6H2,1H3
InChIKeyQXZWUASFBPIWCP-UHFFFAOYSA-N
XLogP2.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-(piperidin-2-ylmethyl)benzenesulfonamide
CID 81326902
2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723543
2,5-dibromo-4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 81319102
5-fluoro-2-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723547
4-fluoro-2,6-dimethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 107328359
4-fluoro-2,6-dimethyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 107328360
2,5-dibromo-4-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990940
4-fluoro-2,6-dimethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723520
4-bromo-2-chloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972468
2-fluoro-5-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794247
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide (CID 114794097) is 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCCC2CCCN2)cc1Br.
What is the InChIKey of 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
The InChIKey is QXZWUASFBPIWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2S/c1-9-7-12(15)13(8-11(9)14)20(18,19)17-6-4-10-3-2-5-16-10/h7-8,10,16-17H,2-6H2,1H3.
What are the key properties of 2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide?
2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide has a molecular weight of 426.17 g/mol, XLogP of 2.94, 5 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-(2-pyrrolidin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 114794097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).