4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C17H19BrN6O2S — CID 121072647

IUPAC4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(Br)cc3)ncn2)n1
InChIInChI=1S/C17H19BrN6O2S/c1-12-9-13(2)24(23-12)17-10-16(20-11-21-17)19-7-8-22-27(25,26)15-5-3-14(18)4-6-15/h3-6,9-11,22H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyVANWFNUEXCSHRD-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.43
Rot. Bonds7

About 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 121072647) has the molecular formula C17H19BrN6O2S and a molecular weight of 451.35 g/mol. Its IUPAC name is 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID121072647
Molecular FormulaC17H19BrN6O2S
Molecular Weight451.35 g/mol
Exact Mass450.05
IUPAC Name4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(Br)cc3)ncn2)n1
InChIInChI=1S/C17H19BrN6O2S/c1-12-9-13(2)24(23-12)17-10-16(20-11-21-17)19-7-8-22-27(25,26)15-5-3-14(18)4-6-15/h3-6,9-11,22H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyVANWFNUEXCSHRD-UHFFFAOYSA-N
XLogP2.43
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122289795
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 122289789
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 121072620
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122289740
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121072408
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122289779
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 70703791
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 16654431
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122293009
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 122290271
3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 122293264
3-chloro-4-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328513

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 121072647) is 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(Br)cc3)ncn2)n1.
What is the InChIKey of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is VANWFNUEXCSHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O2S/c1-12-9-13(2)24(23-12)17-10-16(20-11-21-17)19-7-8-22-27(25,26)15-5-3-14(18)4-6-15/h3-6,9-11,22H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 451.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121072647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).