6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C24H21ClN4O4S — CID 20914248

IUPAC6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H21ClN4O4S/c25-18-5-7-19(8-6-18)27-12-14-28(15-13-27)34(32,33)20-9-3-17(4-10-20)16-29-23(30)21-2-1-11-26-22(21)24(29)31/h1-11H,12-16H2
InChIKeyLPDTWOHSYLKDLW-UHFFFAOYSA-N
MW496.98 g/mol
LogP3.04
Rot. Bonds5

About 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20914248) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20914248
Molecular FormulaC24H21ClN4O4S
Molecular Weight496.98 g/mol
Exact Mass496.10
IUPAC Name6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H21ClN4O4S/c25-18-5-7-19(8-6-18)27-12-14-28(15-13-27)34(32,33)20-9-3-17(4-10-20)16-29-23(30)21-2-1-11-26-22(21)24(29)31/h1-11H,12-16H2
InChIKeyLPDTWOHSYLKDLW-UHFFFAOYSA-N
XLogP3.04
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20914248) is 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is LPDTWOHSYLKDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c25-18-5-7-19(8-6-18)27-12-14-28(15-13-27)34(32,33)20-9-3-17(4-10-20)16-29-23(30)21-2-1-11-26-22(21)24(29)31/h1-11H,12-16H2.
What are the key properties of 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 496.98 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20914248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).