ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C22H21N5O7S — CID 2335471

IUPACethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n(CCOC)c2nc3ccccc3nc12
InChIInChI=1S/C22H21N5O7S/c1-3-34-22(28)18-19-21(24-17-7-5-4-6-16(17)23-19)26(12-13-33-2)20(18)25-35(31,32)15-10-8-14(9-11-15)27(29)30/h4-11,25H,3,12-13H2,1-2H3
InChIKeySUUWAJVEWUEWCU-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.12
Rot. Bonds9

About ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2335471) has the molecular formula C22H21N5O7S and a molecular weight of 499.51 g/mol. Its IUPAC name is ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2335471
Molecular FormulaC22H21N5O7S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Nameethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n(CCOC)c2nc3ccccc3nc12
InChIInChI=1S/C22H21N5O7S/c1-3-34-22(28)18-19-21(24-17-7-5-4-6-16(17)23-19)26(12-13-33-2)20(18)25-35(31,32)15-10-8-14(9-11-15)27(29)30/h4-11,25H,3,12-13H2,1-2H3
InChIKeySUUWAJVEWUEWCU-UHFFFAOYSA-N
XLogP3.12
TPSA155.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

ethyl 2-(benzenesulfonamido)-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 22695776
ethyl 2-acetamido-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 1341359
ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737
ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3726757
ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4829790
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
CID 2307717
3-(2-amino-3-ethoxycarbonylpyrrolo[3,2-b]quinoxalin-1-yl)propylazanium
CID 7062690
butyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2295570
2-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
CID 4919795
ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate
CID 71852333
ethyl 2-(propanoylamino)-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 23732155
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3787408

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2335471) is ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n(CCOC)c2nc3ccccc3nc12.
What is the InChIKey of ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is SUUWAJVEWUEWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O7S/c1-3-34-22(28)18-19-21(24-17-7-5-4-6-16(17)23-19)26(12-13-33-2)20(18)25-35(31,32)15-10-8-14(9-11-15)27(29)30/h4-11,25H,3,12-13H2,1-2H3.
What are the key properties of ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 499.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxyethyl)-2-[(4-nitrophenyl)sulfonylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2335471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).