N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide

C20H24N4O3S — CID 2017485

IUPACN-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide
SMILESCOCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C20H24N4O3S/c1-14-9-10-18(15(2)13-14)28(25,26)24-20-19(21-11-6-12-27-3)22-16-7-4-5-8-17(16)23-20/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyNDRYZWLEKLZGQR-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.50
Rot. Bonds8

About N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide

N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide (PubChem CID 2017485) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide
PubChem CID2017485
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide
SMILESCOCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C20H24N4O3S/c1-14-9-10-18(15(2)13-14)28(25,26)24-20-19(21-11-6-12-27-3)22-16-7-4-5-8-17(16)23-20/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyNDRYZWLEKLZGQR-UHFFFAOYSA-N
XLogP3.50
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide (CID 2017485) is N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide is COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is NDRYZWLEKLZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14-9-10-18(15(2)13-14)28(25,26)24-20-19(21-11-6-12-27-3)22-16-7-4-5-8-17(16)23-20/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide?
N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 2017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).