N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide

C23H20N4O4S — CID 1399352

IUPACN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H20N4O4S/c1-15-5-4-6-17(11-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-13-16-9-10-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyKUHZWBIJNLPUBL-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.08
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide

N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide (PubChem CID 1399352) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
PubChem CID1399352
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H20N4O4S/c1-15-5-4-6-17(11-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-13-16-9-10-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyKUHZWBIJNLPUBL-UHFFFAOYSA-N
XLogP4.08
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide (CID 1399352) is N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The InChIKey is KUHZWBIJNLPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-15-5-4-6-17(11-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-13-16-9-10-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 1399352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).