3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C27H28ClN3O3S2 — CID 100753232

About 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100753232) has the molecular formula C27H28ClN3O3S2 and a molecular weight of 542.13 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100753232
• Molecular Formula: C27H28ClN3O3S2
• Molecular Weight: 542.13 g/mol
• Exact Mass: 541.13
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: C[C@H]1CCCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccc(Cl)cc3)cc2)C1
• InChI: InChI=1S/C27H28ClN3O3S2/c1-19-3-2-14-30(17-19)23-10-6-20(7-11-23)16-29-36(33,34)24-12-13-25-26(15-24)35-27(32)31(25)18-21-4-8-22(28)9-5-21/h4-13,15,19,29H,2-3,14,16-18H2,1H3/t19-/m0/s1
• InChIKey: PYAWDGAUUJTZBM-IBGZPJMESA-N
• XLogP: 5.48
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.13
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100753232) is 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is C[C@H]1CCCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccc(Cl)cc3)cc2)C1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is PYAWDGAUUJTZBM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28ClN3O3S2/c1-19-3-2-14-30(17-19)23-10-6-20(7-11-23)16-29-36(33,34)24-12-13-25-26(15-24)35-27(32)31(25)18-21-4-8-22(28)9-5-21/h4-13,15,19,29H,2-3,14,16-18H2,1H3/t19-/m0/s1.

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 542.13 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100753232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).