5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline

C23H17FIN4O3S- — CID 91552019

IUPAC5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline
SMILESO=C(NCc1ccc(F)cc1)c1ccc(CI)cc1N(c1cccc2nccnc12)S(=O)[O-]
InChIInChI=1S/C23H18FIN4O3S/c24-17-7-4-15(5-8-17)14-28-23(30)18-9-6-16(13-25)12-21(18)29(33(31)32)20-3-1-2-19-22(20)27-11-10-26-19/h1-12H,13-14H2,(H,28,30)(H,31,32)/p-1
InChIKeyQLAZCKLARXODII-UHFFFAOYSA-M
MW575.38 g/mol
LogP4.57
Rot. Bonds7

About 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline

5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline (PubChem CID 91552019) has the molecular formula C23H17FIN4O3S- and a molecular weight of 575.38 g/mol. Its IUPAC name is 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline
PubChem CID91552019
Molecular FormulaC23H17FIN4O3S-
Molecular Weight575.38 g/mol
Exact Mass575.01
IUPAC Name5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline
SMILESO=C(NCc1ccc(F)cc1)c1ccc(CI)cc1N(c1cccc2nccnc12)S(=O)[O-]
InChIInChI=1S/C23H18FIN4O3S/c24-17-7-4-15(5-8-17)14-28-23(30)18-9-6-16(13-25)12-21(18)29(33(31)32)20-3-1-2-19-22(20)27-11-10-26-19/h1-12H,13-14H2,(H,28,30)(H,31,32)/p-1
InChIKeyQLAZCKLARXODII-UHFFFAOYSA-M
XLogP4.57
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]quinoxaline-5-carboxamide
CID 110701354
5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
CID 91242736
5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline
CID 67199927
N-[(4-methoxyphenyl)methyl]quinoxaline-5-carboxamide
CID 110701358
N-[[3-(hydroxymethyl)phenyl]methyl]quinoxaline-5-carboxamide
CID 131903322
N'-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxyquinolin-5-yl]-N,N,N'-trimethyloxamide
CID 45481699
3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91583924
5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline
CID 67200349
N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]quinoxaline-5-carboxamide
CID 166244848
7-fluoro-N-(naphthalen-1-ylmethyl)quinoxaline-5-carboxamide
CID 112845243
N-[(4-fluorophenyl)methyl]-2-oxo-6-pyridin-2-yl-1H-pyridine-3-carboxamide
CID 47074210

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline (CID 91552019) is 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline is O=C(NCc1ccc(F)cc1)c1ccc(CI)cc1N(c1cccc2nccnc12)S(=O)[O-].
What is the InChIKey of 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline?
The InChIKey is QLAZCKLARXODII-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18FIN4O3S/c24-17-7-4-15(5-8-17)14-28-23(30)18-9-6-16(13-25)12-21(18)29(33(31)32)20-3-1-2-19-22(20)27-11-10-26-19/h1-12H,13-14H2,(H,28,30)(H,31,32)/p-1.
What are the key properties of 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline?
5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline has a molecular weight of 575.38 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 91552019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).