5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline

C23H17ClIN4O3S- — CID 67200351

IUPAC5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
SMILESCC(NC(=O)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClIN4O3S/c1-14(15-5-7-16(24)8-6-15)28-23(30)18-10-9-17(25)13-21(18)29(33(31)32)20-4-2-3-19-22(20)27-12-11-26-19/h2-14H,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyMKQYHFRXQGXGNE-UHFFFAOYSA-M
MW591.84 g/mol
LogP5.31
Rot. Bonds6

About 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline

5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline (PubChem CID 67200351) has the molecular formula C23H17ClIN4O3S- and a molecular weight of 591.84 g/mol. Its IUPAC name is 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
PubChem CID67200351
Molecular FormulaC23H17ClIN4O3S-
Molecular Weight591.84 g/mol
Exact Mass590.98
IUPAC Name5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
SMILESCC(NC(=O)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClIN4O3S/c1-14(15-5-7-16(24)8-6-15)28-23(30)18-10-9-17(25)13-21(18)29(33(31)32)20-4-2-3-19-22(20)27-12-11-26-19/h2-14H,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyMKQYHFRXQGXGNE-UHFFFAOYSA-M
XLogP5.31
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
CID 67201682
5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
CID 91242736
5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline
CID 67200673
5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline
CID 91552019
4-bromo-N-[1-(4-chlorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11192016
N-[1-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67199570
N-[1-(4-chlorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67013162
N-(4-aminobutan-2-yl)quinoxaline-5-carboxamide
CID 104613993
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242814
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242817
5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline
CID 67200349
N-butan-2-ylquinoxaline-5-carboxamide
CID 110701330

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline (CID 67200351) is 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline is CC(NC(=O)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline?
The InChIKey is MKQYHFRXQGXGNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18ClIN4O3S/c1-14(15-5-7-16(24)8-6-15)28-23(30)18-10-9-17(25)13-21(18)29(33(31)32)20-4-2-3-19-22(20)27-12-11-26-19/h2-14H,1H3,(H,28,30)(H,31,32)/p-1.
What are the key properties of 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline?
5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline has a molecular weight of 591.84 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 67200351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).