4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C44H49Cl2F2N9O6S4 — CID 159776352

About 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159776352) has the molecular formula C44H49Cl2F2N9O6S4 and a molecular weight of 1037.10 g/mol. Its IUPAC name is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159776352
• Molecular Formula: C44H49Cl2F2N9O6S4
• Molecular Weight: 1037.10 g/mol
• Exact Mass: 1035.20
• IUPAC Name: 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: O=C1[C@@H](N2CCN(c3ccc(F)cc3Cl)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2cncs2)cc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H23ClFN5O3S2.C21H18ClFN4O3S2.4H2/c24-19-15-16(25)1-6-20(19)28-10-12-29(13-11-28)21-7-9-30(22(21)31)17-2-4-18(5-3-17)35(32,33)27-23-26-8-14-34-23;22-20-15-7-9-27(17(15)6-5-16(20)23)18-8-10-26(21(18)28)13-1-3-14(4-2-13)32(29,30)25-19-11-24-12-31-19;;;;/h1-6,8,14-15,21H,7,9-13H2,(H,26,27);1-6,11-12,18,25H,7-10H2;4*1H/t21-;18-;;;;/m00..../s1
• InChIKey: NGUFBHBRELDMNY-IMBFSSNOSA-N
• XLogP: 8.55
• TPSA: 168.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.10
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159776352) is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is O=C1[C@@H](N2CCN(c3ccc(F)cc3Cl)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2cncs2)cc1.[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is NGUFBHBRELDMNY-IMBFSSNOSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S2.C21H18ClFN4O3S2.4H2/c24-19-15-16(25)1-6-20(19)28-10-12-29(13-11-28)21-7-9-30(22(21)31)17-2-4-18(5-3-17)35(32,33)27-23-26-8-14-34-23;22-20-15-7-9-27(17(15)6-5-16(20)23)18-8-10-26(21(18)28)13-1-3-14(4-2-13)32(29,30)25-19-11-24-12-31-19;;;;/h1-6,8,14-15,21H,7,9-13H2,(H,26,27);1-6,11-12,18,25H,7-10H2;4*1H/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-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1037.10 g/mol, XLogP of 8.55, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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-(1,3-thiazol-5-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159776352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).