5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline

C22H14Cl3N4O3S- — CID 67200673

IUPAC5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1N(c1cccc2nccnc12)S(=O)[O-]
InChIInChI=1S/C22H15Cl3N4O3S/c23-14-5-4-13(17(25)10-14)12-28-22(30)16-7-6-15(24)11-20(16)29(33(31)32)19-3-1-2-18-21(19)27-9-8-26-18/h1-11H,12H2,(H,28,30)(H,31,32)/p-1
InChIKeyQNDIAOSZQAKFIP-UHFFFAOYSA-M
MW520.81 g/mol
LogP5.45
Rot. Bonds6

About 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline

5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline (PubChem CID 67200673) has the molecular formula C22H14Cl3N4O3S- and a molecular weight of 520.81 g/mol. Its IUPAC name is 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline
PubChem CID67200673
Molecular FormulaC22H14Cl3N4O3S-
Molecular Weight520.81 g/mol
Exact Mass518.99
IUPAC Name5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1N(c1cccc2nccnc12)S(=O)[O-]
InChIInChI=1S/C22H15Cl3N4O3S/c23-14-5-4-13(17(25)10-14)12-28-22(30)16-7-6-15(24)11-20(16)29(33(31)32)19-3-1-2-18-21(19)27-9-8-26-18/h1-11H,12H2,(H,28,30)(H,31,32)/p-1
InChIKeyQNDIAOSZQAKFIP-UHFFFAOYSA-M
XLogP5.45
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.81
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline
CID 67201289
5-[2-[(4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinatoanilino]quinoxaline
CID 91552019
N-[(2,4-dichlorophenyl)methyl]-8-hydroxyquinoline-7-carboxamide;methane
CID 159727206
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
5-[2-[1-(2,4-difluorophenyl)ethylcarbamoyl]-5-iodo-N-sulfinatoanilino]quinoxaline
CID 67201682
N-[(2,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 9403592
3-chloro-N-[(2,4-dichlorophenyl)methyl]pyridazine-4-carboxamide
CID 22992257
2-(2,4-dichlorophenyl)-1-quinoxalin-5-ylethanol
CID 105086789
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
N-[2-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 69435405
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylbenzamide
CID 2446682

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline (CID 67200673) is 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline is O=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1N(c1cccc2nccnc12)S(=O)[O-].
What is the InChIKey of 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline?
The InChIKey is QNDIAOSZQAKFIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15Cl3N4O3S/c23-14-5-4-13(17(25)10-14)12-28-22(30)16-7-6-15(24)11-20(16)29(33(31)32)19-3-1-2-18-21(19)27-9-8-26-18/h1-11H,12H2,(H,28,30)(H,31,32)/p-1.
What are the key properties of 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline?
5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline has a molecular weight of 520.81 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 67200673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).