2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone

C15H12BrN3O3S — CID 58691725

IUPAC2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(=O)CBr)ncnc32)cc1
InChIInChI=1S/C15H12BrN3O3S/c1-10-2-4-11(5-3-10)23(21,22)19-7-6-12-14(13(20)8-16)17-9-18-15(12)19/h2-7,9H,8H2,1H3
InChIKeyXXORBQPLLSRELZ-UHFFFAOYSA-N
MW394.25 g/mol
LogP2.55
Rot. Bonds4

About 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone

2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone (PubChem CID 58691725) has the molecular formula C15H12BrN3O3S and a molecular weight of 394.25 g/mol. Its IUPAC name is 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
PubChem CID58691725
Molecular FormulaC15H12BrN3O3S
Molecular Weight394.25 g/mol
Exact Mass392.98
IUPAC Name2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(=O)CBr)ncnc32)cc1
InChIInChI=1S/C15H12BrN3O3S/c1-10-2-4-11(5-3-10)23(21,22)19-7-6-12-14(13(20)8-16)17-9-18-15(12)19/h2-7,9H,8H2,1H3
InChIKeyXXORBQPLLSRELZ-UHFFFAOYSA-N
XLogP2.55
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
CID 164970592
CID 164970592
4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 175407920
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
4-chloro-7-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolo[2,3-d]pyrimidine
CID 175673414
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175392827

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone (CID 58691725) is 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(C(=O)CBr)ncnc32)cc1.
What is the InChIKey of 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone?
The InChIKey is XXORBQPLLSRELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3S/c1-10-2-4-11(5-3-10)23(21,22)19-7-6-12-14(13(20)8-16)17-9-18-15(12)19/h2-7,9H,8H2,1H3.
What are the key properties of 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone?
2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone has a molecular weight of 394.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 58691725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).