(2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide

C27H29BrN4O6S2 — CID 123465206

About (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide

(2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide (PubChem CID 123465206) has the molecular formula C27H29BrN4O6S2 and a molecular weight of 649.59 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
• PubChem CID: 123465206
• Molecular Formula: C27H29BrN4O6S2
• Molecular Weight: 649.59 g/mol
• Exact Mass: 648.07
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
• SMILES: O=C(NCCCCc1ccccc1)[C@H](Cc1ccc(N2C=C(O)NS2(=O)=O)c(Br)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H29BrN4O6S2/c28-23-17-21(14-15-25(23)32-19-26(33)31-40(32,37)38)18-24(30-39(35,36)22-12-5-2-6-13-22)27(34)29-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,19,24,30-31,33H,7-8,11,16,18H2,(H,29,34)/t24-/m0/s1
• InChIKey: GAZDKYCOFRWPOD-DEOSSOPVSA-N
• XLogP: 3.49
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide (CID 123465206) is (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide is O=C(NCCCCc1ccccc1)[C@H](Cc1ccc(N2C=C(O)NS2(=O)=O)c(Br)c1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide?

The InChIKey is GAZDKYCOFRWPOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29BrN4O6S2/c28-23-17-21(14-15-25(23)32-19-26(33)31-40(32,37)38)18-24(30-39(35,36)22-12-5-2-6-13-22)27(34)29-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,19,24,30-31,33H,7-8,11,16,18H2,(H,29,34)/t24-/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide?

(2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide has a molecular weight of 649.59 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide is sourced from PubChem (CID 123465206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).