N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide

C29H32N6O5S — CID 69010753

IUPACN-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(CNC(=O)C3CCNCC3)c2)cc(OC)c1
InChIInChI=1S/C29H32N6O5S/c1-39-22-15-21(16-23(17-22)40-2)32-27-28(34-26-9-4-3-8-25(26)33-27)35-41(37,38)24-7-5-6-19(14-24)18-31-29(36)20-10-12-30-13-11-20/h3-9,14-17,20,30H,10-13,18H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyUVQFEYYMNRFWQQ-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.81
Rot. Bonds10

About N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide

N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 69010753) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide
PubChem CID69010753
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC NameN-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(CNC(=O)C3CCNCC3)c2)cc(OC)c1
InChIInChI=1S/C29H32N6O5S/c1-39-22-15-21(16-23(17-22)40-2)32-27-28(34-26-9-4-3-8-25(26)33-27)35-41(37,38)24-7-5-6-19(14-24)18-31-29(36)20-10-12-30-13-11-20/h3-9,14-17,20,30H,10-13,18H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyUVQFEYYMNRFWQQ-UHFFFAOYSA-N
XLogP3.81
TPSA143.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide (CID 69010753) is N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(CNC(=O)C3CCNCC3)c2)cc(OC)c1.
What is the InChIKey of N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is UVQFEYYMNRFWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-39-22-15-21(16-23(17-22)40-2)32-27-28(34-26-9-4-3-8-25(26)33-27)35-41(37,38)24-7-5-6-19(14-24)18-31-29(36)20-10-12-30-13-11-20/h3-9,14-17,20,30H,10-13,18H2,1-2H3,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide?
N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 576.68 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 69010753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).