2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide

C12H13Br2N3O2S — CID 104693968

IUPAC2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1nccc1CCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2N3O2S/c1-17-10(4-6-15-17)5-7-16-20(18,19)12-8-9(13)2-3-11(12)14/h2-4,6,8,16H,5,7H2,1H3
InChIKeyKUYAOQHJSAFXOX-UHFFFAOYSA-N
MW423.13 g/mol
LogP2.47
Rot. Bonds5

About 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide

2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 104693968) has the molecular formula C12H13Br2N3O2S and a molecular weight of 423.13 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
PubChem CID104693968
Molecular FormulaC12H13Br2N3O2S
Molecular Weight423.13 g/mol
Exact Mass420.91
IUPAC Name2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1nccc1CCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2N3O2S/c1-17-10(4-6-15-17)5-7-16-20(18,19)12-8-9(13)2-3-11(12)14/h2-4,6,8,16H,5,7H2,1H3
InChIKeyKUYAOQHJSAFXOX-UHFFFAOYSA-N
XLogP2.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
5-amino-2-bromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 65206650
5-bromo-4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 103004774
N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693966
2,5-dibromo-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 35523293
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
2,5-dibromo-N-(3-chloropentyl)benzenesulfonamide
CID 113498030
2-(ethylamino)-N-[2-(2-methylpyrazol-3-yl)ethyl]pyrimidine-5-sulfonamide
CID 103011096
2-(ethylaminomethyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106085775
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297785
2-(methylamino)-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanesulfonamide
CID 103008087
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide (CID 104693968) is 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide is Cn1nccc1CCNS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is KUYAOQHJSAFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2S/c1-17-10(4-6-15-17)5-7-16-20(18,19)12-8-9(13)2-3-11(12)14/h2-4,6,8,16H,5,7H2,1H3.
What are the key properties of 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 423.13 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 104693968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).