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

C28H30ClN3O3S2 — CID 125059084

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

3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 125059084) has the molecular formula C28H30ClN3O3S2 and a molecular weight of 556.15 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 125059084
• Molecular Formula: C28H30ClN3O3S2
• Molecular Weight: 556.15 g/mol
• Exact Mass: 555.14
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: C[C@H]1CCCN(c2ccc([C@H](C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccc(Cl)cc3)cc2)C1
• InChI: InChI=1S/C28H30ClN3O3S2/c1-19-4-3-15-31(17-19)24-11-7-22(8-12-24)20(2)30-37(34,35)25-13-14-26-27(16-25)36-28(33)32(26)18-21-5-9-23(29)10-6-21/h5-14,16,19-20,30H,3-4,15,17-18H2,1-2H3/t19-,20-/m0/s1
• InChIKey: OFKAJHYZRZKAMI-PMACEKPBSA-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-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 125059084) is 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

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

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

The InChIKey is OFKAJHYZRZKAMI-PMACEKPBSA-N. The full InChI is InChI=1S/C28H30ClN3O3S2/c1-19-4-3-15-31(17-19)24-11-7-22(8-12-24)20(2)30-37(34,35)25-13-14-26-27(16-25)36-28(33)32(26)18-21-5-9-23(29)10-6-21/h5-14,16,19-20,30H,3-4,15,17-18H2,1-2H3/t19-,20-/m0/s1.

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

3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-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-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 125059084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).