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

C28H30ClN3O3S2 — CID 100756428

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

3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100756428) has the molecular formula C28H30ClN3O3S2 and a molecular weight of 556.15 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100756428
• Molecular Formula: C28H30ClN3O3S2
• Molecular Weight: 556.15 g/mol
• Exact Mass: 555.14
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CC1CCN(c2ccc([C@H](C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3Cl)cc2)CC1
• InChI: InChI=1S/C28H30ClN3O3S2/c1-19-13-15-31(16-14-19)23-9-7-21(8-10-23)20(2)30-37(34,35)24-11-12-26-27(17-24)36-28(33)32(26)18-22-5-3-4-6-25(22)29/h3-12,17,19-20,30H,13-16,18H2,1-2H3/t20-/m0/s1
• InChIKey: MCUZNYZHOKMTHL-FQEVSTJZSA-N
• XLogP: 6.04
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.15
LogP ≤ 5	6.04
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-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100756428) is 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CC1CCN(c2ccc([C@H](C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3Cl)cc2)CC1.

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

The InChIKey is MCUZNYZHOKMTHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30ClN3O3S2/c1-19-13-15-31(16-14-19)23-9-7-21(8-10-23)20(2)30-37(34,35)24-11-12-26-27(17-24)36-28(33)32(26)18-22-5-3-4-6-25(22)29/h3-12,17,19-20,30H,13-16,18H2,1-2H3/t20-/m0/s1.

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

3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 556.15 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100756428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).