N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide

C22H18N4O5S — CID 24792078

IUPACN-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1
InChIInChI=1S/C22H18N4O5S/c1-14(27)24-16-6-8-17(9-7-16)25-32(30,31)18-10-4-15(5-11-18)13-26-21(28)19-3-2-12-23-20(19)22(26)29/h2-12,25H,13H2,1H3,(H,24,27)
InChIKeyOIJUXDROVHFIQE-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.64
Rot. Bonds6

About N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide

N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide (PubChem CID 24792078) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide
PubChem CID24792078
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC NameN-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1
InChIInChI=1S/C22H18N4O5S/c1-14(27)24-16-6-8-17(9-7-16)25-32(30,31)18-10-4-15(5-11-18)13-26-21(28)19-3-2-12-23-20(19)22(26)29/h2-12,25H,13H2,1H3,(H,24,27)
InChIKeyOIJUXDROVHFIQE-UHFFFAOYSA-N
XLogP2.64
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(Piperidin-1-Ylsulfonyl)benzyl]-1h-Pyrrolo[3,2-C]pyridine-2-Carboxamide
CID 66610019
ECE Inhibitor, 14
CID 71699763
4-[(5,7-Dioxopyrrolo[3,4-b]pyrazin-6-yl)methyl]benzenesulfonamide
CID 71602538
6-Methyl-N-[2-(toluene-4-sulfonylamino)-ethyl]-nicotinamide
CID 6498635
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 1234749
N-(4-acetylphenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzamide
CID 1354369
N-[3-(diethylsulfamoyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 4250479
N-Benzyl-N-pyridin-3-ylmethyl-2-(toluene-4-sulfonylamino)-benzamide
CID 9826037
4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 10238677
4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 10288169
4-(1,3-diethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 44413096
1,3-dimethyl-6-(4-(4-(pyridin-4-ylmethyl)piperazin-1-ylsulfonyl)phenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 44413130

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide (CID 24792078) is N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide is CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1.
What is the InChIKey of N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide?
The InChIKey is OIJUXDROVHFIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-14(27)24-16-6-8-17(9-7-16)25-32(30,31)18-10-4-15(5-11-18)13-26-21(28)19-3-2-12-23-20(19)22(26)29/h2-12,25H,13H2,1H3,(H,24,27).
What are the key properties of N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide?
N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide has a molecular weight of 450.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide is sourced from PubChem (CID 24792078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).