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

C29H25N7O2S — CID 122690886

IUPACN-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1cncnc1)S(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIInChI=1S/C29H25N7O2S/c1-35-12-9-21-7-8-22(13-27(21)35)24-14-23(15-26-29(24)33-11-10-32-26)34-25-5-3-4-6-28(25)39(37,38)36(2)18-20-16-30-19-31-17-20/h3-17,19,34H,18H2,1-2H3
InChIKeyXTXOJIBMCDCSSE-UHFFFAOYSA-N
MW535.63 g/mol
LogP5.14
Rot. Bonds7

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

N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide (PubChem CID 122690886) has the molecular formula C29H25N7O2S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
PubChem CID122690886
Molecular FormulaC29H25N7O2S
Molecular Weight535.63 g/mol
Exact Mass535.18
IUPAC NameN-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1cncnc1)S(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIInChI=1S/C29H25N7O2S/c1-35-12-9-21-7-8-22(13-27(21)35)24-14-23(15-26-29(24)33-11-10-32-26)34-25-5-3-4-6-28(25)39(37,38)36(2)18-20-16-30-19-31-17-20/h3-17,19,34H,18H2,1-2H3
InChIKeyXTXOJIBMCDCSSE-UHFFFAOYSA-N
XLogP5.14
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
The IUPAC name of N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide (CID 122690886) is N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide is CN(Cc1cncnc1)S(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1.
What is the InChIKey of N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
The InChIKey is XTXOJIBMCDCSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O2S/c1-35-12-9-21-7-8-22(13-27(21)35)24-14-23(15-26-29(24)33-11-10-32-26)34-25-5-3-4-6-28(25)39(37,38)36(2)18-20-16-30-19-31-17-20/h3-17,19,34H,18H2,1-2H3.
What are the key properties of N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide?
N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide has a molecular weight of 535.63 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 122690886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).