4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H18Cl2N4O3S2 — CID 59466398

About 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59466398) has the molecular formula C21H18Cl2N4O3S2 and a molecular weight of 509.44 g/mol. Its IUPAC name is 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 59466398
• Molecular Formula: C21H18Cl2N4O3S2
• Molecular Weight: 509.44 g/mol
• Exact Mass: 508.02
• IUPAC Name: 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=C1[C@@H](N2CCc3cc(Cl)c(Cl)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C21H18Cl2N4O3S2/c22-16-11-13-5-8-27(19(13)12-17(16)23)18-6-9-26(20(18)28)14-1-3-15(4-2-14)32(29,30)25-21-24-7-10-31-21/h1-4,7,10-12,18H,5-6,8-9H2,(H,24,25)/t18-/m0/s1
• InChIKey: JGDITRKCSRJGFP-SFHVURJKSA-N
• XLogP: 4.42
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59466398) is 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCc3cc(Cl)c(Cl)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is JGDITRKCSRJGFP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3S2/c22-16-11-13-5-8-27(19(13)12-17(16)23)18-6-9-26(20(18)28)14-1-3-15(4-2-14)32(29,30)25-21-24-7-10-31-21/h1-4,7,10-12,18H,5-6,8-9H2,(H,24,25)/t18-/m0/s1.

What are the key properties of 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 509.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59466398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).