N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide

C24H22N4O4S — CID 1402766

IUPACN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C24H22N4O4S/c1-15-7-9-18(11-16(15)2)33(29,30)28-24-23(26-19-5-3-4-6-20(19)27-24)25-13-17-8-10-21-22(12-17)32-14-31-21/h3-12H,13-14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyRSGCFQCWHLVERB-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.39
Rot. Bonds6

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

N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 1402766) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID1402766
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C24H22N4O4S/c1-15-7-9-18(11-16(15)2)33(29,30)28-24-23(26-19-5-3-4-6-20(19)27-24)25-13-17-8-10-21-22(12-17)32-14-31-21/h3-12H,13-14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyRSGCFQCWHLVERB-UHFFFAOYSA-N
XLogP4.39
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.39
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-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide (CID 1402766) is N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is RSGCFQCWHLVERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-15-7-9-18(11-16(15)2)33(29,30)28-24-23(26-19-5-3-4-6-20(19)27-24)25-13-17-8-10-21-22(12-17)32-14-31-21/h3-12H,13-14H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide?
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 4.39, 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]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1402766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).