4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide

C26H27BrN4O4S — CID 163283092

IUPAC4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)CC(C)(C)O)c(C)c3)c3nc(Br)cnc32)cc1
InChIInChI=1S/C26H27BrN4O4S/c1-16-6-9-19(10-7-16)36(34,35)31-14-21(23-24(31)28-13-22(27)29-23)18-8-11-20(17(2)12-18)25(32)30(5)15-26(3,4)33/h6-14,33H,15H2,1-5H3
InChIKeyNKZPDKJCNGFXOQ-UHFFFAOYSA-N
MW571.50 g/mol
LogP4.56
Rot. Bonds6

About 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide

4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide (PubChem CID 163283092) has the molecular formula C26H27BrN4O4S and a molecular weight of 571.50 g/mol. Its IUPAC name is 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
PubChem CID163283092
Molecular FormulaC26H27BrN4O4S
Molecular Weight571.50 g/mol
Exact Mass570.09
IUPAC Name4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)CC(C)(C)O)c(C)c3)c3nc(Br)cnc32)cc1
InChIInChI=1S/C26H27BrN4O4S/c1-16-6-9-19(10-7-16)36(34,35)31-14-21(23-24(31)28-13-22(27)29-23)18-8-11-20(17(2)12-18)25(32)30(5)15-26(3,4)33/h6-14,33H,15H2,1-5H3
InChIKeyNKZPDKJCNGFXOQ-UHFFFAOYSA-N
XLogP4.56
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 171755920
[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 163283100
N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 163283105
2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
CID 175560879
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-ylpyrrolo[2,3-b]pyrazine
CID 66764195
N,N-dimethyl-4-[5-(7-methyl-2,3-dihydro-1H-isoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175138514
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
CID 59699753
5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135238468

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide?
The IUPAC name of 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide (CID 163283092) is 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide?
The canonical SMILES for 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)CC(C)(C)O)c(C)c3)c3nc(Br)cnc32)cc1.
What is the InChIKey of 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide?
The InChIKey is NKZPDKJCNGFXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4S/c1-16-6-9-19(10-7-16)36(34,35)31-14-21(23-24(31)28-13-22(27)29-23)18-8-11-20(17(2)12-18)25(32)30(5)15-26(3,4)33/h6-14,33H,15H2,1-5H3.
What are the key properties of 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide?
4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide has a molecular weight of 571.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide is sourced from PubChem (CID 163283092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).