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

C25H26FN5O3S2 — CID 59466185

IUPAC4-[(3S)-3-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CC3(CCNCC3)c3cc(F)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H26FN5O3S2/c26-17-1-6-21-20(15-17)25(8-10-27-11-9-25)16-31(21)22-7-13-30(23(22)32)18-2-4-19(5-3-18)36(33,34)29-24-28-12-14-35-24/h1-6,12,14-15,22,27H,7-11,13,16H2,(H,28,29)/t22-/m0/s1
InChIKeyOBGWXWVXHLZZIE-QFIPXVFZSA-N
MW527.65 g/mol
LogP3.33
Rot. Bonds5

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

4-[(3S)-3-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59466185) has the molecular formula C25H26FN5O3S2 and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[(3S)-3-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59466185
Molecular FormulaC25H26FN5O3S2
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name4-[(3S)-3-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CC3(CCNCC3)c3cc(F)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H26FN5O3S2/c26-17-1-6-21-20(15-17)25(8-10-27-11-9-25)16-31(21)22-7-13-30(23(22)32)18-2-4-19(5-3-18)36(33,34)29-24-28-12-14-35-24/h1-6,12,14-15,22,27H,7-11,13,16H2,(H,28,29)/t22-/m0/s1
InChIKeyOBGWXWVXHLZZIE-QFIPXVFZSA-N
XLogP3.33
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(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-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59466185) is 4-[(3S)-3-(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-(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-(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(CCNCC3)c3cc(F)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3S)-3-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OBGWXWVXHLZZIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FN5O3S2/c26-17-1-6-21-20(15-17)25(8-10-27-11-9-25)16-31(21)22-7-13-30(23(22)32)18-2-4-19(5-3-18)36(33,34)29-24-28-12-14-35-24/h1-6,12,14-15,22,27H,7-11,13,16H2,(H,28,29)/t22-/m0/s1.
What are the key properties of 4-[(3S)-3-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(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 527.65 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(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 59466185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).