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

C22H18N4O4S — CID 1409749

IUPACN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H18N4O4S/c1-14-5-4-6-16(11-14)31(27,28)26-22-21(24-17-7-2-3-8-18(17)25-22)23-15-9-10-19-20(12-15)30-13-29-19/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyDNGMZXYAGRBBDS-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.21
Rot. Bonds5

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

N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide (PubChem CID 1409749) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
PubChem CID1409749
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H18N4O4S/c1-14-5-4-6-16(11-14)31(27,28)26-22-21(24-17-7-2-3-8-18(17)25-22)23-15-9-10-19-20(12-15)30-13-29-19/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyDNGMZXYAGRBBDS-UHFFFAOYSA-N
XLogP4.21
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide (CID 1409749) is N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The InChIKey is DNGMZXYAGRBBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14-5-4-6-16(11-14)31(27,28)26-22-21(24-17-7-2-3-8-18(17)25-22)23-15-9-10-19-20(12-15)30-13-29-19/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]-3-methylbenzenesulfonamide?
N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide has a molecular weight of 434.48 g/mol, XLogP of 4.21, 5 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-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 1409749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).