2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine

C13H9BrIN3O2S — CID 175416588

IUPAC2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine
SMILESCc1cccc(S(=O)(=O)c2nc3[nH]cc(I)c3nc2Br)c1
InChIInChI=1S/C13H9BrIN3O2S/c1-7-3-2-4-8(5-7)21(19,20)13-11(14)17-10-9(15)6-16-12(10)18-13/h2-6H,1H3,(H,16,18)
InChIKeyMNFSDKUUOXJOPV-UHFFFAOYSA-N
MW478.11 g/mol
LogP3.47
Rot. Bonds2

About 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine

2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 175416588) has the molecular formula C13H9BrIN3O2S and a molecular weight of 478.11 g/mol. Its IUPAC name is 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine
PubChem CID175416588
Molecular FormulaC13H9BrIN3O2S
Molecular Weight478.11 g/mol
Exact Mass476.86
IUPAC Name2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine
SMILESCc1cccc(S(=O)(=O)c2nc3[nH]cc(I)c3nc2Br)c1
InChIInChI=1S/C13H9BrIN3O2S/c1-7-3-2-4-8(5-7)21(19,20)13-11(14)17-10-9(15)6-16-12(10)18-13/h2-6H,1H3,(H,16,18)
InChIKeyMNFSDKUUOXJOPV-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.11
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]methanol
CID 141256016
N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 47104358
2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride
CID 141383368
sodium 3-methylbenzenesulfonate
CID 23684709
3-(3-methylphenyl)sulfonylphenol
CID 134285490
1,3,5-trimethyl-2-(3-methylphenyl)sulfonylbenzene
CID 5134322
2-[(E)-3-cyclohexylprop-1-enyl]-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine
CID 141393864
4-(3-methylphenyl)sulfonylphenol
CID 19739466
N-(3-methylphenyl)-3-[3-[(3-methylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 3091379
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine (CID 175416588) is 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine is Cc1cccc(S(=O)(=O)c2nc3[nH]cc(I)c3nc2Br)c1.
What is the InChIKey of 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is MNFSDKUUOXJOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrIN3O2S/c1-7-3-2-4-8(5-7)21(19,20)13-11(14)17-10-9(15)6-16-12(10)18-13/h2-6H,1H3,(H,16,18).
What are the key properties of 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine?
2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 478.11 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 175416588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).