4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen

C22H23ClFN5O3S — CID 159071267

About 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 159071267) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 159071267
• Molecular Formula: C22H23ClFN5O3S
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.12
• IUPAC Name: 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen
• SMILES: O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2ncccn2)cc1.[H][H].[H][H]
• InChI: InChI=1S/C22H19ClFN5O3S.2H2/c23-20-16-8-12-29(18(16)7-6-17(20)24)19-9-13-28(21(19)30)14-2-4-15(5-3-14)33(31,32)27-22-25-10-1-11-26-22;;/h1-7,10-11,19H,8-9,12-13H2,(H,25,26,27);2*1H/t19-;;/m0../s1
• InChIKey: JZRGXYYTTQFRDK-TXEPZDRESA-N
• XLogP: 3.73
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen (CID 159071267) is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;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-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen is O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2ncccn2)cc1.[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-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is JZRGXYYTTQFRDK-TXEPZDRESA-N. The full InChI is InChI=1S/C22H19ClFN5O3S.2H2/c23-20-16-8-12-29(18(16)7-6-17(20)24)19-9-13-28(21(19)30)14-2-4-15(5-3-14)33(31,32)27-22-25-10-1-11-26-22;;/h1-7,10-11,19H,8-9,12-13H2,(H,25,26,27);2*1H/t19-;;/m0../s1.

What are the key properties of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen?

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 491.98 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159071267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).