2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide

C27H21N7O2S — CID 122690641

IUPAC2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide
SMILESCn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)Nc4cncnc4)cc4nccnc34)cc21
InChIInChI=1S/C27H21N7O2S/c1-34-11-8-18-6-7-19(12-25(18)34)22-13-20(14-24-27(22)31-10-9-30-24)32-23-4-2-3-5-26(23)37(35,36)33-21-15-28-17-29-16-21/h2-17,32-33H,1H3
InChIKeyVCLCDSGCZYTQBM-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.12
Rot. Bonds6

About 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide (PubChem CID 122690641) has the molecular formula C27H21N7O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide
PubChem CID122690641
Molecular FormulaC27H21N7O2S
Molecular Weight507.58 g/mol
Exact Mass507.15
IUPAC Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide
SMILESCn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)Nc4cncnc4)cc4nccnc34)cc21
InChIInChI=1S/C27H21N7O2S/c1-34-11-8-18-6-7-19(12-25(18)34)22-13-20(14-24-27(22)31-10-9-30-24)32-23-4-2-3-5-26(23)37(35,36)33-21-15-28-17-29-16-21/h2-17,32-33H,1H3
InChIKeyVCLCDSGCZYTQBM-UHFFFAOYSA-N
XLogP5.12
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide?
The IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide (CID 122690641) is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide.
What is the SMILES notation for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide?
The canonical SMILES for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide is Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)Nc4cncnc4)cc4nccnc34)cc21.
What is the InChIKey of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide?
The InChIKey is VCLCDSGCZYTQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O2S/c1-34-11-8-18-6-7-19(12-25(18)34)22-13-20(14-24-27(22)31-10-9-30-24)32-23-4-2-3-5-26(23)37(35,36)33-21-15-28-17-29-16-21/h2-17,32-33H,1H3.
What are the key properties of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide?
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide has a molecular weight of 507.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylbenzenesulfonamide is sourced from PubChem (CID 122690641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).