N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide

C24H25N5O6S2 — CID 89325373

About N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide

N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide (PubChem CID 89325373) has the molecular formula C24H25N5O6S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide
• PubChem CID: 89325373
• Molecular Formula: C24H25N5O6S2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.12
• IUPAC Name: N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide
• SMILES: C=C(Nc1ccccc1N)[C@@H](Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H25N5O6S2/c1-16(26-20-10-6-5-9-19(20)25)21(27-36(32,33)18-7-3-2-4-8-18)13-17-11-12-22(23(30)14-17)29-15-24(31)28-37(29,34)35/h2-12,14,21,26-27,30H,1,13,15,25H2,(H,28,31)/t21-/m1/s1
• InChIKey: MXMPZFJZFDAGKT-OAQYLSRUSA-N
• XLogP: 1.67
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide?

The IUPAC name of N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide (CID 89325373) is N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide.

What is the SMILES notation for N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide?

The canonical SMILES for N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide is C=C(Nc1ccccc1N)[C@@H](Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide?

The InChIKey is MXMPZFJZFDAGKT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N5O6S2/c1-16(26-20-10-6-5-9-19(20)25)21(27-36(32,33)18-7-3-2-4-8-18)13-17-11-12-22(23(30)14-17)29-15-24(31)28-37(29,34)35/h2-12,14,21,26-27,30H,1,13,15,25H2,(H,28,31)/t21-/m1/s1.

What are the key properties of N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide?

N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide has a molecular weight of 543.63 g/mol, XLogP of 1.67, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 89325373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).