4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C27H22ClFN4O3S2 — CID 59465927

About 4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465927) has the molecular formula C27H22ClFN4O3S2 and a molecular weight of 569.08 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 59465927
• Molecular Formula: C27H22ClFN4O3S2
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.08
• IUPAC Name: 4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=C1[C@@H](N2CCc3c(-c4ccc(F)c(Cl)c4)cccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C27H22ClFN4O3S2/c28-22-16-17(4-9-23(22)29)20-2-1-3-24-21(20)10-13-33(24)25-11-14-32(26(25)34)18-5-7-19(8-6-18)38(35,36)31-27-30-12-15-37-27/h1-9,12,15-16,25H,10-11,13-14H2,(H,30,31)/t25-/m0/s1
• InChIKey: HEWBNZOWDBVUAR-VWLOTQADSA-N
• XLogP: 5.57
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465927) is 4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-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-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCc3c(-c4ccc(F)c(Cl)c4)cccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.

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

The InChIKey is HEWBNZOWDBVUAR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22ClFN4O3S2/c28-22-16-17(4-9-23(22)29)20-2-1-3-24-21(20)10-13-33(24)25-11-14-32(26(25)34)18-5-7-19(8-6-18)38(35,36)31-27-30-12-15-37-27/h1-9,12,15-16,25H,10-11,13-14H2,(H,30,31)/t25-/m0/s1.

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

4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 569.08 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).