4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione

C26H26N4O6S — CID 2428181

IUPAC4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H26N4O6S/c1-16-13-21(23(31)15-29-25(32)20-7-4-8-22(27)24(20)26(29)33)17(2)30(16)18-5-3-6-19(14-18)37(34,35)28-9-11-36-12-10-28/h3-8,13-14H,9-12,15,27H2,1-2H3
InChIKeyXPCMZRITOZNXMC-UHFFFAOYSA-N
MW522.58 g/mol
LogP2.18
Rot. Bonds6

About 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione

4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 2428181) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID2428181
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC Name4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H26N4O6S/c1-16-13-21(23(31)15-29-25(32)20-7-4-8-22(27)24(20)26(29)33)17(2)30(16)18-5-3-6-19(14-18)37(34,35)28-9-11-36-12-10-28/h3-8,13-14H,9-12,15,27H2,1-2H3
InChIKeyXPCMZRITOZNXMC-UHFFFAOYSA-N
XLogP2.18
TPSA132.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione (CID 2428181) is 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is XPCMZRITOZNXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S/c1-16-13-21(23(31)15-29-25(32)20-7-4-8-22(27)24(20)26(29)33)17(2)30(16)18-5-3-6-19(14-18)37(34,35)28-9-11-36-12-10-28/h3-8,13-14H,9-12,15,27H2,1-2H3.
What are the key properties of 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 522.58 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 2428181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).