2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide

C24H20Cl2N4O4S — CID 23122421

IUPAC2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide
SMILESCN1CCOc2cc(COc3nc4ccccc4nc3NS(=O)(=O)c3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C24H20Cl2N4O4S/c1-30-11-12-33-20-13-15(9-10-19(20)30)14-34-24-23(27-17-6-2-3-7-18(17)28-24)29-35(31,32)21-8-4-5-16(25)22(21)26/h2-10,13H,11-12,14H2,1H3,(H,27,29)
InChIKeyJAGNDWFNTLWUOI-UHFFFAOYSA-N
MW531.42 g/mol
LogP5.14
Rot. Bonds6

About 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide

2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 23122421) has the molecular formula C24H20Cl2N4O4S and a molecular weight of 531.42 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide
PubChem CID23122421
Molecular FormulaC24H20Cl2N4O4S
Molecular Weight531.42 g/mol
Exact Mass530.06
IUPAC Name2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide
SMILESCN1CCOc2cc(COc3nc4ccccc4nc3NS(=O)(=O)c3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C24H20Cl2N4O4S/c1-30-11-12-33-20-13-15(9-10-19(20)30)14-34-24-23(27-17-6-2-3-7-18(17)28-24)29-35(31,32)21-8-4-5-16(25)22(21)26/h2-10,13H,11-12,14H2,1H3,(H,27,29)
InChIKeyJAGNDWFNTLWUOI-UHFFFAOYSA-N
XLogP5.14
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide (CID 23122421) is 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide is CN1CCOc2cc(COc3nc4ccccc4nc3NS(=O)(=O)c3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is JAGNDWFNTLWUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O4S/c1-30-11-12-33-20-13-15(9-10-19(20)30)14-34-24-23(27-17-6-2-3-7-18(17)28-24)29-35(31,32)21-8-4-5-16(25)22(21)26/h2-10,13H,11-12,14H2,1H3,(H,27,29).
What are the key properties of 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide?
2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 531.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 23122421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).