2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide

C20H19Cl3N4O4S — CID 4841739

IUPAC2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide
SMILESCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C20H19Cl3N4O4S/c1-26(10-19(28)24-15-9-13(22)12(21)8-14(15)23)32(30,31)11-4-5-17-16(7-11)25-20(29)18-3-2-6-27(17)18/h4-5,7-9,18H,2-3,6,10H2,1H3,(H,24,28)(H,25,29)
InChIKeyAGASBVITALBSTC-UHFFFAOYSA-N
MW517.82 g/mol
LogP3.83
Rot. Bonds5

About 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide

2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 4841739) has the molecular formula C20H19Cl3N4O4S and a molecular weight of 517.82 g/mol. Its IUPAC name is 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID4841739
Molecular FormulaC20H19Cl3N4O4S
Molecular Weight517.82 g/mol
Exact Mass516.02
IUPAC Name2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide
SMILESCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C20H19Cl3N4O4S/c1-26(10-19(28)24-15-9-13(22)12(21)8-14(15)23)32(30,31)11-4-5-17-16(7-11)25-20(29)18-3-2-6-27(17)18/h4-5,7-9,18H,2-3,6,10H2,1H3,(H,24,28)(H,25,29)
InChIKeyAGASBVITALBSTC-UHFFFAOYSA-N
XLogP3.83
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.82
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide
CID 7826137
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 45375148
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,4-dichlorophenyl)acetamide
CID 1330087
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9297945
N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 20883657
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7746228
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
N-(4-chloro-2,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2202394

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide (CID 4841739) is 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide is CN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21.
What is the InChIKey of 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is AGASBVITALBSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4O4S/c1-26(10-19(28)24-15-9-13(22)12(21)8-14(15)23)32(30,31)11-4-5-17-16(7-11)25-20(29)18-3-2-6-27(17)18/h4-5,7-9,18H,2-3,6,10H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide?
2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 517.82 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)sulfonyl]amino]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 4841739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).