2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide

C29H30N6O2S — CID 122690619

IUPAC2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide
SMILESCN1CCCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C29H30N6O2S/c1-34-14-5-6-22(19-34)33-38(36,37)28-8-4-3-7-25(28)32-23-17-24(29-26(18-23)30-12-13-31-29)21-10-9-20-11-15-35(2)27(20)16-21/h3-4,7-13,15-18,22,32-33H,5-6,14,19H2,1-2H3
InChIKeyZAFWLRMEBONCSD-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.90
Rot. Bonds6

About 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide (PubChem CID 122690619) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide
PubChem CID122690619
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide
SMILESCN1CCCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C29H30N6O2S/c1-34-14-5-6-22(19-34)33-38(36,37)28-8-4-3-7-25(28)32-23-17-24(29-26(18-23)30-12-13-31-29)21-10-9-20-11-15-35(2)27(20)16-21/h3-4,7-13,15-18,22,32-33H,5-6,14,19H2,1-2H3
InChIKeyZAFWLRMEBONCSD-UHFFFAOYSA-N
XLogP4.90
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide (CID 122690619) is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide is CN1CCCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.
What is the InChIKey of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The InChIKey is ZAFWLRMEBONCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-34-14-5-6-22(19-34)33-38(36,37)28-8-4-3-7-25(28)32-23-17-24(29-26(18-23)30-12-13-31-29)21-10-9-20-11-15-35(2)27(20)16-21/h3-4,7-13,15-18,22,32-33H,5-6,14,19H2,1-2H3.
What are the key properties of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide has a molecular weight of 526.67 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 122690619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).