N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide

C22H28N4O5S3 — CID 24992143

IUPACN-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide
SMILESCOc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCSC)c1
InChIInChI=1S/C22H28N4O5S3/c1-31-17-10-9-16(11-14-33(3,27)28)20(15-17)25-21-22(26-34(29,30)13-6-12-32-2)24-19-8-5-4-7-18(19)23-21/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyKSXZHPDAMJGPTK-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.46
Rot. Bonds12

About N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide

N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide (PubChem CID 24992143) has the molecular formula C22H28N4O5S3 and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide
PubChem CID24992143
Molecular FormulaC22H28N4O5S3
Molecular Weight524.69 g/mol
Exact Mass524.12
IUPAC NameN-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide
SMILESCOc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCSC)c1
InChIInChI=1S/C22H28N4O5S3/c1-31-17-10-9-16(11-14-33(3,27)28)20(15-17)25-21-22(26-34(29,30)13-6-12-32-2)24-19-8-5-4-7-18(19)23-21/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyKSXZHPDAMJGPTK-UHFFFAOYSA-N
XLogP3.46
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-methoxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]ethanesulfonamide
CID 143739508
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
CID 143739522
CID 68700429
CID 68700429
CID 68699737
CID 68699737
N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide
CID 59353039
2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59353081
(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide
CID 163974077
1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
CID 24992801
N-[3-[2-[(2R)-2,3-dihydroxypropyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68701562
N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 139457086
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214
2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium
CID 68701810

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide (CID 24992143) is N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide is COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCSC)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide?
The InChIKey is KSXZHPDAMJGPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S3/c1-31-17-10-9-16(11-14-33(3,27)28)20(15-17)25-21-22(26-34(29,30)13-6-12-32-2)24-19-8-5-4-7-18(19)23-21/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide?
N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide has a molecular weight of 524.69 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide is sourced from PubChem (CID 24992143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).