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

C23H16F2IN4O3S- — CID 67201682

IUPAC5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
SMILESCC(NC(=O)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C23H17F2IN4O3S/c1-13(16-7-5-14(24)11-18(16)25)29-23(31)17-8-6-15(26)12-21(17)30(34(32)33)20-4-2-3-19-22(20)28-10-9-27-19/h2-13H,1H3,(H,29,31)(H,32,33)/p-1
InChIKeyXJPHSKDESNLJIA-UHFFFAOYSA-M
MW593.37 g/mol
LogP4.94
Rot. Bonds6

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

5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline (PubChem CID 67201682) has the molecular formula C23H16F2IN4O3S- and a molecular weight of 593.37 g/mol. Its IUPAC name is 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
PubChem CID67201682
Molecular FormulaC23H16F2IN4O3S-
Molecular Weight593.37 g/mol
Exact Mass593.00
IUPAC Name5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
SMILESCC(NC(=O)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C23H17F2IN4O3S/c1-13(16-7-5-14(24)11-18(16)25)29-23(31)17-8-6-15(26)12-21(17)30(34(32)33)20-4-2-3-19-22(20)28-10-9-27-19/h2-13H,1H3,(H,29,31)(H,32,33)/p-1
InChIKeyXJPHSKDESNLJIA-UHFFFAOYSA-M
XLogP4.94
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.37
LogP ≤ 54.94
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-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
CID 67200351
5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline
CID 91552019
5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
CID 91242736
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline
CID 67200673
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-fluorobenzamide
CID 8782133
N-[1-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67199570
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-fluoro-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11318350
N-[1-(2,4-difluorophenyl)ethyl]-2,3-dimethylbenzamide
CID 112763839
N-[(1R)-1-(2,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
CID 27797325
N-[1-(2,4-difluorophenyl)ethyl]-2,3,4-trimethoxybenzamide
CID 51150413
5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline
CID 67200349

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline (CID 67201682) is 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline is CC(NC(=O)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)[O-])c1ccc(F)cc1F.
What is the InChIKey of 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline?
The InChIKey is XJPHSKDESNLJIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17F2IN4O3S/c1-13(16-7-5-14(24)11-18(16)25)29-23(31)17-8-6-15(26)12-21(17)30(34(32)33)20-4-2-3-19-22(20)28-10-9-27-19/h2-13H,1H3,(H,29,31)(H,32,33)/p-1.
What are the key properties of 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline?
5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline has a molecular weight of 593.37 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 67201682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).