4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C45H40Cl2F2N8O6S4 — CID 158580202

About 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 158580202) has the molecular formula C45H40Cl2F2N8O6S4 and a molecular weight of 1026.03 g/mol. Its IUPAC name is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 158580202
• Molecular Formula: C45H40Cl2F2N8O6S4
• Molecular Weight: 1026.03 g/mol
• Exact Mass: 1024.13
• IUPAC Name: 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C=CCN(c1nccs1)S(=O)(=O)c1ccc(N2CC[C@H](N3CCc4c3ccc(F)c4Cl)C2=O)cc1.O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C24H22ClFN4O3S2.C21H18ClFN4O3S2/c1-2-12-30(24-27-11-15-34-24)35(32,33)17-5-3-16(4-6-17)28-14-10-21(23(28)31)29-13-9-18-20(29)8-7-19(26)22(18)25;22-19-15-7-10-27(17(15)6-5-16(19)23)18-8-11-26(20(18)28)13-1-3-14(4-2-13)32(29,30)25-21-24-9-12-31-21/h2-8,11,15,21H,1,9-10,12-14H2;1-6,9,12,18H,7-8,10-11H2,(H,24,25)/t21-;18-/m00/s1
• InChIKey: HTDUCKTYANMLSD-WPNSFFRFSA-N
• XLogP: 8.39
• TPSA: 156.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.03
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 158580202) is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-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-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C=CCN(c1nccs1)S(=O)(=O)c1ccc(N2CC[C@H](N3CCc4c3ccc(F)c4Cl)C2=O)cc1.O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is HTDUCKTYANMLSD-WPNSFFRFSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S2.C21H18ClFN4O3S2/c1-2-12-30(24-27-11-15-34-24)35(32,33)17-5-3-16(4-6-17)28-14-10-21(23(28)31)29-13-9-18-20(29)8-7-19(26)22(18)25;22-19-15-7-10-27(17(15)6-5-16(19)23)18-8-11-26(20(18)28)13-1-3-14(4-2-13)32(29,30)25-21-24-9-12-31-21/h2-8,11,15,21H,1,9-10,12-14H2;1-6,9,12,18H,7-8,10-11H2,(H,24,25)/t21-;18-/m00/s1.

What are the key properties of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 1026.03 g/mol, XLogP of 8.39, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 158580202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).