N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C25H28N6O3S2 — CID 24994073

IUPACN-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCSCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C25H28N6O3S2/c1-31-15-23(26-16-31)36(32,33)30-25-24(27-20-5-3-4-6-21(20)28-25)29-22-14-19(34-2)8-7-18(22)13-17-9-11-35-12-10-17/h3-8,14-17H,9-13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyZBFQSMIWPYDEHS-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.60
Rot. Bonds8

About N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24994073) has the molecular formula C25H28N6O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24994073
Molecular FormulaC25H28N6O3S2
Molecular Weight524.67 g/mol
Exact Mass524.17
IUPAC NameN-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCSCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C25H28N6O3S2/c1-31-15-23(26-16-31)36(32,33)30-25-24(27-20-5-3-4-6-21(20)28-25)29-22-14-19(34-2)8-7-18(22)13-17-9-11-35-12-10-17/h3-8,14-17H,9-13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyZBFQSMIWPYDEHS-UHFFFAOYSA-N
XLogP4.60
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24994073) is N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2CCSCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is ZBFQSMIWPYDEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S2/c1-31-15-23(26-16-31)36(32,33)30-25-24(27-20-5-3-4-6-21(20)28-25)29-22-14-19(34-2)8-7-18(22)13-17-9-11-35-12-10-17/h3-8,14-17H,9-13H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-methoxy-2-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 524.67 g/mol, XLogP of 4.60, 8 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-(thian-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24994073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).