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

C28H23N7O2S — CID 122690681

IUPAC2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
SMILESCn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCc4cncnc4)cc4nccnc34)cc21
InChIInChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3
InChIKeyFHKKLQIBTXYWGR-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.80
Rot. Bonds7

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

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide (PubChem CID 122690681) has the molecular formula C28H23N7O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
PubChem CID122690681
Molecular FormulaC28H23N7O2S
Molecular Weight521.61 g/mol
Exact Mass521.16
IUPAC Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
SMILESCn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCc4cncnc4)cc4nccnc34)cc21
InChIInChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3
InChIKeyFHKKLQIBTXYWGR-UHFFFAOYSA-N
XLogP4.80
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.80
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-ylmethyl)benzenesulfonamide 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-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide (CID 122690681) is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide is Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCc4cncnc4)cc4nccnc34)cc21.
What is the InChIKey of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
The InChIKey is FHKKLQIBTXYWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3.
What are the key properties of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide has a molecular weight of 521.61 g/mol, XLogP of 4.80, 7 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-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 122690681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).