4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C12H13BrN4O2S — CID 106194569

IUPAC4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2cc(Br)ncn2)cc1
InChIInChI=1S/C12H13BrN4O2S/c13-11-7-12(17-8-16-11)15-6-5-9-1-3-10(4-2-9)20(14,18)19/h1-4,7-8H,5-6H2,(H2,14,18,19)(H,15,16,17)
InChIKeyBPTQLDBSHGGAPZ-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.54
Rot. Bonds5

About 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 106194569) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID106194569
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC Name4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2cc(Br)ncn2)cc1
InChIInChI=1S/C12H13BrN4O2S/c13-11-7-12(17-8-16-11)15-6-5-9-1-3-10(4-2-9)20(14,18)19/h1-4,7-8H,5-6H2,(H2,14,18,19)(H,15,16,17)
InChIKeyBPTQLDBSHGGAPZ-UHFFFAOYSA-N
XLogP1.54
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[6-(2-phenylethylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112861041
4-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112855301
4-[2-[[6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112859175
4-[2-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112860886
4-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 112856046
4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112862444
N-prop-2-enyl-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109339662
N-[2-(dimethylamino)ethyl]-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109344268
N-butyl-N-methyl-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109352286
6-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109339858
4-[2-[(3-bromo-5-chloro-2-pyridinyl)amino]ethyl]benzenesulfonamide
CID 114835817
6-(3-methylbutylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109352290

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 106194569) is 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2cc(Br)ncn2)cc1.
What is the InChIKey of 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is BPTQLDBSHGGAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c13-11-7-12(17-8-16-11)15-6-5-9-1-3-10(4-2-9)20(14,18)19/h1-4,7-8H,5-6H2,(H2,14,18,19)(H,15,16,17).
What are the key properties of 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 357.23 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 106194569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).