N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C25H28N6O3S — CID 24993758

IUPACN-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C25H28N6O3S/c1-31-15-23(26-16-31)35(32,33)30-25-24(27-20-9-5-6-10-21(20)28-25)29-22-14-19(34-2)12-11-18(22)13-17-7-3-4-8-17/h5-6,9-12,14-17H,3-4,7-8,13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeySTUCUNGFXPDHSB-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.65
Rot. Bonds8

About N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24993758) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24993758
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C25H28N6O3S/c1-31-15-23(26-16-31)35(32,33)30-25-24(27-20-9-5-6-10-21(20)28-25)29-22-14-19(34-2)12-11-18(22)13-17-7-3-4-8-17/h5-6,9-12,14-17H,3-4,7-8,13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeySTUCUNGFXPDHSB-UHFFFAOYSA-N
XLogP4.65
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24993758) is N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2CCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is STUCUNGFXPDHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-31-15-23(26-16-31)35(32,33)30-25-24(27-20-9-5-6-10-21(20)28-25)29-22-14-19(34-2)12-11-18(22)13-17-7-3-4-8-17/h5-6,9-12,14-17H,3-4,7-8,13H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 492.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclopentylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24993758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).