N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide

C22H18N4O5S — CID 1399471

IUPACN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N4O5S/c1-29-15-7-9-16(10-8-15)32(27,28)26-22-21(24-17-4-2-3-5-18(17)25-22)23-14-6-11-19-20(12-14)31-13-30-19/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyDFLZHENBZIJGNQ-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.91
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide

N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 1399471) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
PubChem CID1399471
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC NameN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N4O5S/c1-29-15-7-9-16(10-8-15)32(27,28)26-22-21(24-17-4-2-3-5-18(17)25-22)23-14-6-11-19-20(12-14)31-13-30-19/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyDFLZHENBZIJGNQ-UHFFFAOYSA-N
XLogP3.91
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide (CID 1399471) is N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is DFLZHENBZIJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-29-15-7-9-16(10-8-15)32(27,28)26-22-21(24-17-4-2-3-5-18(17)25-22)23-14-6-11-19-20(12-14)31-13-30-19/h2-12H,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide?
N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 450.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 1399471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).