5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide

C20H19IN4O4S — CID 174492355

IUPAC5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide
SMILESC[C@@H]1COCCN1C(=O)c1ccc(I)cc1S(=O)(=O)Nc1cccc2nccnc12
InChIInChI=1S/C20H19IN4O4S/c1-13-12-29-10-9-25(13)20(26)15-6-5-14(21)11-18(15)30(27,28)24-17-4-2-3-16-19(17)23-8-7-22-16/h2-8,11,13,24H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyIBEUMMRWLHMYIU-CYBMUJFWSA-N
MW538.37 g/mol
LogP2.90
Rot. Bonds4

About 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide

5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide (PubChem CID 174492355) has the molecular formula C20H19IN4O4S and a molecular weight of 538.37 g/mol. Its IUPAC name is 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide
PubChem CID174492355
Molecular FormulaC20H19IN4O4S
Molecular Weight538.37 g/mol
Exact Mass538.02
IUPAC Name5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide
SMILESC[C@@H]1COCCN1C(=O)c1ccc(I)cc1S(=O)(=O)Nc1cccc2nccnc12
InChIInChI=1S/C20H19IN4O4S/c1-13-12-29-10-9-25(13)20(26)15-6-5-14(21)11-18(15)30(27,28)24-17-4-2-3-16-19(17)23-8-7-22-16/h2-8,11,13,24H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyIBEUMMRWLHMYIU-CYBMUJFWSA-N
XLogP2.90
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide?
The IUPAC name of 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide (CID 174492355) is 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide.
What is the SMILES notation for 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide?
The canonical SMILES for 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide is C[C@@H]1COCCN1C(=O)c1ccc(I)cc1S(=O)(=O)Nc1cccc2nccnc12.
What is the InChIKey of 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide?
The InChIKey is IBEUMMRWLHMYIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19IN4O4S/c1-13-12-29-10-9-25(13)20(26)15-6-5-14(21)11-18(15)30(27,28)24-17-4-2-3-16-19(17)23-8-7-22-16/h2-8,11,13,24H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide?
5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide has a molecular weight of 538.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(3R)-3-methylmorpholine-4-carbonyl]-N-quinoxalin-5-ylbenzenesulfonamide is sourced from PubChem (CID 174492355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).