3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide

C23H31N3O5S2 — CID 10206844

IUPAC3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide
SMILESCc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C23H31N3O5S2/c1-17-3-5-18(6-4-17)10-14-31-15-13-25-33(29,30)16-2-11-24-12-9-19-7-8-20(27)21-22(19)32-23(28)26-21/h3-8,24-25,27H,2,9-16H2,1H3,(H,26,28)
InChIKeyFIDWUJWRKJJJLL-UHFFFAOYSA-N
MW493.65 g/mol
LogP2.30
Rot. Bonds14

About 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide

3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide (PubChem CID 10206844) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide
PubChem CID10206844
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Name3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide
SMILESCc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C23H31N3O5S2/c1-17-3-5-18(6-4-17)10-14-31-15-13-25-33(29,30)16-2-11-24-12-9-19-7-8-20(27)21-22(19)32-23(28)26-21/h3-8,24-25,27H,2,9-16H2,1H3,(H,26,28)
InChIKeyFIDWUJWRKJJJLL-UHFFFAOYSA-N
XLogP2.30
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide?
The IUPAC name of 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide (CID 10206844) is 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide is Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide?
The InChIKey is FIDWUJWRKJJJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-17-3-5-18(6-4-17)10-14-31-15-13-25-33(29,30)16-2-11-24-12-9-19-7-8-20(27)21-22(19)32-23(28)26-21/h3-8,24-25,27H,2,9-16H2,1H3,(H,26,28).
What are the key properties of 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide?
3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide has a molecular weight of 493.65 g/mol, XLogP of 2.30, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 10206844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).