5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline

C23H17F2IN4O3S — CID 67199927

IUPAC5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline
SMILESO=C(NC(CF)c1ccc(F)cc1)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)O
InChIInChI=1S/C23H17F2IN4O3S/c24-13-19(14-4-6-15(25)7-5-14)29-23(31)17-9-8-16(26)12-21(17)30(34(32)33)20-3-1-2-18-22(20)28-11-10-27-18/h1-12,19H,13H2,(H,29,31)(H,32,33)
InChIKeyRILKCXQJTHLKTL-UHFFFAOYSA-N
MW594.38 g/mol
LogP5.09
Rot. Bonds7

About 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline

5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline (PubChem CID 67199927) has the molecular formula C23H17F2IN4O3S and a molecular weight of 594.38 g/mol. Its IUPAC name is 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline.

Molecular Properties

Compound Name5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline
PubChem CID67199927
Molecular FormulaC23H17F2IN4O3S
Molecular Weight594.38 g/mol
Exact Mass594.00
IUPAC Name5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline
SMILESO=C(NC(CF)c1ccc(F)cc1)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)O
InChIInChI=1S/C23H17F2IN4O3S/c24-13-19(14-4-6-15(25)7-5-14)29-23(31)17-9-8-16(26)12-21(17)30(34(32)33)20-3-1-2-18-22(20)28-11-10-27-18/h1-12,19H,13H2,(H,29,31)(H,32,33)
InChIKeyRILKCXQJTHLKTL-UHFFFAOYSA-N
XLogP5.09
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.38
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]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

5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
CID 67201682
5-[2-[1-(4-chlorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
CID 67200351
N-[1-(4-fluorophenyl)-2-hydroxyethyl]quinoxaline-5-carboxamide
CID 74245074
5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline
CID 91552019
4-bromo-N-[1-(2,4-difluorophenyl)-2-fluoroethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11180556
5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline
CID 67200673
5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline
CID 67201289
3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91339098
5-[[(4-bromobenzoyl)amino]-sulfinoamino]quinoxaline
CID 91533749
N-[(4-fluorophenyl)methyl]quinoxaline-5-carboxamide
CID 110701354
2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid
CID 68772071
3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 58999898

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline?
The IUPAC name of 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline (CID 67199927) is 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline.
What is the SMILES notation for 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline?
The canonical SMILES for 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline is O=C(NC(CF)c1ccc(F)cc1)c1ccc(I)cc1N(c1cccc2nccnc12)S(=O)O.
What is the InChIKey of 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline?
The InChIKey is RILKCXQJTHLKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2IN4O3S/c24-13-19(14-4-6-15(25)7-5-14)29-23(31)17-9-8-16(26)12-21(17)30(34(32)33)20-3-1-2-18-22(20)28-11-10-27-18/h1-12,19H,13H2,(H,29,31)(H,32,33).
What are the key properties of 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline?
5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline has a molecular weight of 594.38 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-fluoro-1-(4-fluorophenyl)ethyl]carbamoyl]-5-iodo-N-sulfinoanilino]quinoxaline is sourced from PubChem (CID 67199927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).