Butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

CAS No.：

Cat. No.: SC251035

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Product Name :Butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

Cat. No.: :SC251035

Purity / Specification :—

CAS No. :477775-14-7

MDL No. :—

Molecular Formula :C₂₃H₂₉N₃O₄S₂

LogP :5.30

Molecular Weight :475.62

TPSA :127.0

Category :API Impurities

HSN Code :—

SMILES Code :CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3

Melting Point :—

InChI Key : :XTEOJPUYZWEXFI-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✗ FAIL

MW ≤ 500 Da✓ 475.6 Da

LogP ≤ 5✗ 5.30

HBD ≤ 5✓ 1

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

42/100

Fragment / low drug-likeness

Predicted LogP

5.30log units

Highly lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 127.0Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.