N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide

C23H20N4O4S — CID 1399255

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H20N4O4S/c1-15-5-4-6-17(13-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-16-9-10-20-21(14-16)31-12-11-30-20/h2-10,13-14H,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyQQKMRLOWBYXDGG-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.25
Rot. Bonds5

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide

N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide (PubChem CID 1399255) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
PubChem CID1399255
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H20N4O4S/c1-15-5-4-6-17(13-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-16-9-10-20-21(14-16)31-12-11-30-20/h2-10,13-14H,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyQQKMRLOWBYXDGG-UHFFFAOYSA-N
XLogP4.25
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
CID 112989275
4-bromo-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-fluorobenzenesulfonamide
CID 58373548
N-[3-(2,5-dimethylanilino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398817
N-[3-(2-methylanilino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398558
N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 2010811
N-[3-(3-ethylanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 1402552
N-[3-(naphthalen-1-ylamino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398648
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
3-chloro-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1400465
[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-(3,4-dimethylphenyl)sulfonylazanide
CID 2011279
3-methyl-N-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1392277
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110639725

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide (CID 1399255) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
The InChIKey is QQKMRLOWBYXDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-15-5-4-6-17(13-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-16-9-10-20-21(14-16)31-12-11-30-20/h2-10,13-14H,11-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 1399255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).