N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C23H21N5O5S — CID 1309745

IUPACN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1
InChIInChI=1S/C23H21N5O5S/c1-14-13-20(25-15(2)24-14)27-34(32,33)17-9-7-16(8-10-17)26-21(29)11-12-28-22(30)18-5-3-4-6-19(18)23(28)31/h3-10,13H,11-12H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyJBJKEFARBITKLK-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.52
Rot. Bonds7

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1309745) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1309745
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1
InChIInChI=1S/C23H21N5O5S/c1-14-13-20(25-15(2)24-14)27-34(32,33)17-9-7-16(8-10-17)26-21(29)11-12-28-22(30)18-5-3-4-6-19(18)23(28)31/h3-10,13H,11-12H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyJBJKEFARBITKLK-UHFFFAOYSA-N
XLogP2.52
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 1309745) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is JBJKEFARBITKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-14-13-20(25-15(2)24-14)27-34(32,33)17-9-7-16(8-10-17)26-21(29)11-12-28-22(30)18-5-3-4-6-19(18)23(28)31/h3-10,13H,11-12H2,1-2H3,(H,26,29)(H,24,25,27).
What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 479.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1309745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).