4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

C28H32N6O5S — CID 123412223

IUPAC4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
SMILESO=C1CC[C@@H](COc2cccc(N3C=C4C=C(c5ccc(S(=O)(=O)NC6CCNCC6)cc5)NC4NC3=O)c2)N1
InChIInChI=1S/C28H32N6O5S/c35-26-9-6-21(30-26)17-39-23-3-1-2-22(15-23)34-16-19-14-25(31-27(19)32-28(34)36)18-4-7-24(8-5-18)40(37,38)33-20-10-12-29-13-11-20/h1-5,7-8,14-16,20-21,27,29,31,33H,6,9-13,17H2,(H,30,35)(H,32,36)/t21-,27?/m0/s1
InChIKeyWJZWMEPRBOXLFL-LWAJAQLZSA-N
MW564.67 g/mol
LogP1.76
Rot. Bonds8

About 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 123412223) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID123412223
Molecular FormulaC28H32N6O5S
Molecular Weight564.67 g/mol
Exact Mass564.22
IUPAC Name4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
SMILESO=C1CC[C@@H](COc2cccc(N3C=C4C=C(c5ccc(S(=O)(=O)NC6CCNCC6)cc5)NC4NC3=O)c2)N1
InChIInChI=1S/C28H32N6O5S/c35-26-9-6-21(30-26)17-39-23-3-1-2-22(15-23)34-16-19-14-25(31-27(19)32-28(34)36)18-4-7-24(8-5-18)40(37,38)33-20-10-12-29-13-11-20/h1-5,7-8,14-16,20-21,27,29,31,33H,6,9-13,17H2,(H,30,35)(H,32,36)/t21-,27?/m0/s1
InChIKeyWJZWMEPRBOXLFL-LWAJAQLZSA-N
XLogP1.76
TPSA140.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (CID 123412223) is 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is O=C1CC[C@@H](COc2cccc(N3C=C4C=C(c5ccc(S(=O)(=O)NC6CCNCC6)cc5)NC4NC3=O)c2)N1.
What is the InChIKey of 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is WJZWMEPRBOXLFL-LWAJAQLZSA-N. The full InChI is InChI=1S/C28H32N6O5S/c35-26-9-6-21(30-26)17-39-23-3-1-2-22(15-23)34-16-19-14-25(31-27(19)32-28(34)36)18-4-7-24(8-5-18)40(37,38)33-20-10-12-29-13-11-20/h1-5,7-8,14-16,20-21,27,29,31,33H,6,9-13,17H2,(H,30,35)(H,32,36)/t21-,27?/m0/s1.
What are the key properties of 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 564.67 g/mol, XLogP of 1.76, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 123412223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).