N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide

C20H18N4O3S — CID 4611506

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)n1
InChIInChI=1S/C20H18N4O3S/c1-13-11-14(2)22-20(21-13)23-28(26,27)17-9-7-16(8-10-17)24-12-15-5-3-4-6-18(15)19(24)25/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyVYLOZBYCNZIPOQ-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.05
Rot. Bonds4

About N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide (PubChem CID 4611506) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide
PubChem CID4611506
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)n1
InChIInChI=1S/C20H18N4O3S/c1-13-11-14(2)22-20(21-13)23-28(26,27)17-9-7-16(8-10-17)24-12-15-5-3-4-6-18(15)19(24)25/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyVYLOZBYCNZIPOQ-UHFFFAOYSA-N
XLogP3.05
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide (CID 4611506) is N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide?
The InChIKey is VYLOZBYCNZIPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-11-14(2)22-20(21-13)23-28(26,27)17-9-7-16(8-10-17)24-12-15-5-3-4-6-18(15)19(24)25/h3-11H,12H2,1-2H3,(H,21,22,23).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide has a molecular weight of 394.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-(3-oxo-1H-isoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 4611506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).