3-(aminomethyl)benzenesulfonamide;hydrochloride

CAS No.：

Cat. No.: SC251083

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Product Name :3-(aminomethyl)benzenesulfonamide;hydrochloride

Cat. No.: :SC251083

Purity / Specification :—

CAS No. :670280-13-4

MDL No. :MFCD1068680

Molecular Formula :C₇H₁₁ClN₂O₂S

LogP :0.21

Molecular Weight :222.69

TPSA :94.6

Category :Building Blocks

HSN Code :—

SMILES Code :Cl.NCc1cccc(S(N)(=O)=O)c1

Melting Point :—

InChI Key : :CMDWAIOSJPELDH-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

✓ PASS

MW ≤ 500 Da✓ 222.7 Da

LogP ≤ 5✓ 0.21

HBD ≤ 5✓ 3

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

64/100

Moderate — typical building block

Predicted LogP

0.21log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 94.6Å² · 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.