5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline

C24H21IN4O3S — CID 91242736

IUPAC5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
SMILESCC(NC(=O)c1ccc(CI)cc1N(c1cccc2nccnc12)S(=O)O)c1ccccc1
InChIInChI=1S/C24H21IN4O3S/c1-16(18-6-3-2-4-7-18)28-24(30)19-11-10-17(15-25)14-22(19)29(33(31)32)21-9-5-8-20-23(21)27-13-12-26-20/h2-14,16H,15H2,1H3,(H,28,30)(H,31,32)
InChIKeyKZZFECYOSWGMMB-UHFFFAOYSA-N
MW572.43 g/mol
LogP5.33
Rot. Bonds7

About 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline

5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline (PubChem CID 91242736) has the molecular formula C24H21IN4O3S and a molecular weight of 572.43 g/mol. Its IUPAC name is 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline.

Molecular Properties

Compound Name5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
PubChem CID91242736
Molecular FormulaC24H21IN4O3S
Molecular Weight572.43 g/mol
Exact Mass572.04
IUPAC Name5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline
SMILESCC(NC(=O)c1ccc(CI)cc1N(c1cccc2nccnc12)S(=O)O)c1ccccc1
InChIInChI=1S/C24H21IN4O3S/c1-16(18-6-3-2-4-7-18)28-24(30)19-11-10-17(15-25)14-22(19)29(33(31)32)21-9-5-8-20-23(21)27-13-12-26-20/h2-14,16H,15H2,1H3,(H,28,30)(H,31,32)
InChIKeyKZZFECYOSWGMMB-UHFFFAOYSA-N
XLogP5.33
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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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
3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91339098
5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
CID 67201682
5-[2-methoxycarbonyl-N-sulfino-5-(trifluoromethyl)anilino]quinoxaline
CID 67200349
3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68832522
N-butan-2-ylquinoxaline-5-carboxamide
CID 110701330
N-(1-phenylethyl)quinoline-8-carboxamide
CID 51180563
N-(4-aminobutan-2-yl)quinoxaline-5-carboxamide
CID 104613993
5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline
CID 67200673
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
N-[(1R)-1-phenylethyl]-3-(quinolin-4-ylmethyl)benzamide
CID 167547150

Frequently Asked Questions

What is the IUPAC name of 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline?
The IUPAC name of 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline (CID 91242736) is 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline.
What is the SMILES notation for 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline?
The canonical SMILES for 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline is CC(NC(=O)c1ccc(CI)cc1N(c1cccc2nccnc12)S(=O)O)c1ccccc1.
What is the InChIKey of 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline?
The InChIKey is KZZFECYOSWGMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN4O3S/c1-16(18-6-3-2-4-7-18)28-24(30)19-11-10-17(15-25)14-22(19)29(33(31)32)21-9-5-8-20-23(21)27-13-12-26-20/h2-14,16H,15H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline?
5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline has a molecular weight of 572.43 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(iodomethyl)-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]quinoxaline is sourced from PubChem (CID 91242736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).