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

C22H19ClFN5O3S — CID 58215138

IUPAC4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2ccncn2)cc1
InChIInChI=1S/C22H19ClFN5O3S/c23-21-16-8-11-29(18(16)6-5-17(21)24)19-9-12-28(22(19)30)14-1-3-15(4-2-14)33(31,32)27-20-7-10-25-13-26-20/h1-7,10,13,19H,8-9,11-12H2,(H,25,26,27)/t19-/m0/s1
InChIKeyVFSUBTGAXZQURK-IBGZPJMESA-N
MW487.94 g/mol
LogP3.24
Rot. Bonds5

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

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 58215138) has the molecular formula C22H19ClFN5O3S and a molecular weight of 487.94 g/mol. Its IUPAC name is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID58215138
Molecular FormulaC22H19ClFN5O3S
Molecular Weight487.94 g/mol
Exact Mass487.09
IUPAC Name4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2ccncn2)cc1
InChIInChI=1S/C22H19ClFN5O3S/c23-21-16-8-11-29(18(16)6-5-17(21)24)19-9-12-28(22(19)30)14-1-3-15(4-2-14)33(31,32)27-20-7-10-25-13-26-20/h1-7,10,13,19H,8-9,11-12H2,(H,25,26,27)/t19-/m0/s1
InChIKeyVFSUBTGAXZQURK-IBGZPJMESA-N
XLogP3.24
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 58215138) is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2ccncn2)cc1.
What is the InChIKey of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is VFSUBTGAXZQURK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19ClFN5O3S/c23-21-16-8-11-29(18(16)6-5-17(21)24)19-9-12-28(22(19)30)14-1-3-15(4-2-14)33(31,32)27-20-7-10-25-13-26-20/h1-7,10,13,19H,8-9,11-12H2,(H,25,26,27)/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-4-ylbenzenesulfonamide?
4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 487.94 g/mol, XLogP of 3.24, 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-4-ylbenzenesulfonamide is sourced from PubChem (CID 58215138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).