ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C25H26N4O4S — CID 22695776

IUPACethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12
InChIInChI=1S/C25H26N4O4S/c1-2-33-25(30)21-22-24(27-20-16-10-9-15-19(20)26-22)29(17-11-5-3-6-12-17)23(21)28-34(31,32)18-13-7-4-8-14-18/h4,7-10,13-17,28H,2-3,5-6,11-12H2,1H3
InChIKeyNNIYCQPXWKTHST-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.07
Rot. Bonds6

About ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 22695776) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID22695776
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Nameethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12
InChIInChI=1S/C25H26N4O4S/c1-2-33-25(30)21-22-24(27-20-16-10-9-15-19(20)26-22)29(17-11-5-3-6-12-17)23(21)28-34(31,32)18-13-7-4-8-14-18/h4,7-10,13-17,28H,2-3,5-6,11-12H2,1H3
InChIKeyNNIYCQPXWKTHST-UHFFFAOYSA-N
XLogP5.07
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 22695776) is ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12.
What is the InChIKey of ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is NNIYCQPXWKTHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-2-33-25(30)21-22-24(27-20-16-10-9-15-19(20)26-22)29(17-11-5-3-6-12-17)23(21)28-34(31,32)18-13-7-4-8-14-18/h4,7-10,13-17,28H,2-3,5-6,11-12H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 22695776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).