2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate

C25H18N6O8S — CID 4919795

IUPAC2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
SMILESNc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C25H18N6O8S/c26-23-22(40(37,38)18-6-2-1-3-7-18)21-24(28-20-9-5-4-8-19(20)27-21)29(23)10-11-39-25(32)15-12-16(30(33)34)14-17(13-15)31(35)36/h1-9,12-14H,10-11,26H2
InChIKeyAMFHLOLRGDYXLO-UHFFFAOYSA-N
MW562.52 g/mol
LogP3.67
Rot. Bonds8

About 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate

2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate (PubChem CID 4919795) has the molecular formula C25H18N6O8S and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
PubChem CID4919795
Molecular FormulaC25H18N6O8S
Molecular Weight562.52 g/mol
Exact Mass562.09
IUPAC Name2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
SMILESNc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C25H18N6O8S/c26-23-22(40(37,38)18-6-2-1-3-7-18)21-24(28-20-9-5-4-8-19(20)27-21)29(23)10-11-39-25(32)15-12-16(30(33)34)14-17(13-15)31(35)36/h1-9,12-14H,10-11,26H2
InChIKeyAMFHLOLRGDYXLO-UHFFFAOYSA-N
XLogP3.67
TPSA203.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate?
The IUPAC name of 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate (CID 4919795) is 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate.
What is the SMILES notation for 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate?
The canonical SMILES for 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate is Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate?
The InChIKey is AMFHLOLRGDYXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O8S/c26-23-22(40(37,38)18-6-2-1-3-7-18)21-24(28-20-9-5-4-8-19(20)27-21)29(23)10-11-39-25(32)15-12-16(30(33)34)14-17(13-15)31(35)36/h1-9,12-14H,10-11,26H2.
What are the key properties of 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate?
2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate has a molecular weight of 562.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate is sourced from PubChem (CID 4919795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).