4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C32H32FN5O3S2 — CID 150064646

About 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 150064646) has the molecular formula C32H32FN5O3S2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 150064646
• Molecular Formula: C32H32FN5O3S2
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.19
• IUPAC Name: 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=C1[C@@H](N2CC3(CCN(Cc4ccccc4)CC3)c3cc(F)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C32H32FN5O3S2/c33-24-6-11-28-27(20-24)32(13-17-36(18-14-32)21-23-4-2-1-3-5-23)22-38(28)29-12-16-37(30(29)39)25-7-9-26(10-8-25)43(40,41)35-31-34-15-19-42-31/h1-11,15,19-20,29H,12-14,16-18,21-22H2,(H,34,35)/t29-/m0/s1
• InChIKey: DOACUYWDMLUHRM-LJAQVGFWSA-N
• XLogP: 5.24
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 150064646) is 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CC3(CCN(Cc4ccccc4)CC3)c3cc(F)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is DOACUYWDMLUHRM-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32FN5O3S2/c33-24-6-11-28-27(20-24)32(13-17-36(18-14-32)21-23-4-2-1-3-5-23)22-38(28)29-12-16-37(30(29)39)25-7-9-26(10-8-25)43(40,41)35-31-34-15-19-42-31/h1-11,15,19-20,29H,12-14,16-18,21-22H2,(H,34,35)/t29-/m0/s1.

What are the key properties of 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 617.77 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 150064646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).