2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide

C29H29N5O3S — CID 122690579

IUPAC2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCC4CCOCC4)cc4nccnc34)cc21
InChIInChI=1S/C29H29N5O3S/c1-34-13-8-21-6-7-22(16-27(21)34)24-17-23(18-26-29(24)31-12-11-30-26)33-25-4-2-3-5-28(25)38(35,36)32-19-20-9-14-37-15-10-20/h2-8,11-13,16-18,20,32-33H,9-10,14-15,19H2,1H3
InChIKeyHWVABEFTJGHHGA-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.24
Rot. Bonds7

About 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 122690579) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID122690579
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCC4CCOCC4)cc4nccnc34)cc21
InChIInChI=1S/C29H29N5O3S/c1-34-13-8-21-6-7-22(16-27(21)34)24-17-23(18-26-29(24)31-12-11-30-26)33-25-4-2-3-5-28(25)38(35,36)32-19-20-9-14-37-15-10-20/h2-8,11-13,16-18,20,32-33H,9-10,14-15,19H2,1H3
InChIKeyHWVABEFTJGHHGA-UHFFFAOYSA-N
XLogP5.24
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.24
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-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 122690579) is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide is Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCC4CCOCC4)cc4nccnc34)cc21.
What is the InChIKey of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is HWVABEFTJGHHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-34-13-8-21-6-7-22(16-27(21)34)24-17-23(18-26-29(24)31-12-11-30-26)33-25-4-2-3-5-28(25)38(35,36)32-19-20-9-14-37-15-10-20/h2-8,11-13,16-18,20,32-33H,9-10,14-15,19H2,1H3.
What are the key properties of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide?
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 527.65 g/mol, XLogP of 5.24, 7 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-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 122690579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).