N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C22H23N5O4S2 — CID 139457086

IUPACN-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCSCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C22H23N5O4S2/c1-13-20(14(2)31-26-13)33(29,30)27-22-21(23-17-6-4-5-7-18(17)24-22)25-19-12-16(28)9-8-15(19)10-11-32-3/h4-9,12,28H,10-11H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyIVNPICCLCWULJN-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.39
Rot. Bonds8

About N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 139457086) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID139457086
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC NameN-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCSCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C22H23N5O4S2/c1-13-20(14(2)31-26-13)33(29,30)27-22-21(23-17-6-4-5-7-18(17)24-22)25-19-12-16(28)9-8-15(19)10-11-32-3/h4-9,12,28H,10-11H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyIVNPICCLCWULJN-UHFFFAOYSA-N
XLogP4.39
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide with MolForge

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Related Compounds

N-[3-[5-methoxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]ethanesulfonamide
CID 143739508
N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456871
N-[2-(hydroxymethyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 60640605
N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456859
N-[4-(2-ethylanilino)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 112986500
N-(3-hydroxy-2-pyridinyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113392334
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
CID 143739522
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58565488
N-[3-(2-methylanilino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398558
N-[4-(2-fluoroanilino)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 112986818
3,5-dimethyl-N-(2,3,5,6-tetramethylphenyl)-1,2-oxazole-4-sulfonamide
CID 110776931
N-(2-hydroxy-6-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 114764739

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 139457086) is N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is CSCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1c(C)noc1C.
What is the InChIKey of N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is IVNPICCLCWULJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-13-20(14(2)31-26-13)33(29,30)27-22-21(23-17-6-4-5-7-18(17)24-22)25-19-12-16(28)9-8-15(19)10-11-32-3/h4-9,12,28H,10-11H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 485.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 139457086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).