N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide

C21H21N5O4S — CID 11797333

IUPACN-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NCN3CC4=C(C3)C(=O)C=CC4=O)cc2)nc(C)n1
InChIInChI=1S/C21H21N5O4S/c1-13-9-21(24-14(2)23-13)25-31(29,30)16-5-3-15(4-6-16)22-12-26-10-17-18(11-26)20(28)8-7-19(17)27/h3-9,22H,10-12H2,1-2H3,(H,23,24,25)
InChIKeyPAMNOSTZHLEOCE-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.58
Rot. Bonds6

About N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide

N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide (PubChem CID 11797333) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide
PubChem CID11797333
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NCN3CC4=C(C3)C(=O)C=CC4=O)cc2)nc(C)n1
InChIInChI=1S/C21H21N5O4S/c1-13-9-21(24-14(2)23-13)25-31(29,30)16-5-3-15(4-6-16)22-12-26-10-17-18(11-26)20(28)8-7-19(17)27/h3-9,22H,10-12H2,1-2H3,(H,23,24,25)
InChIKeyPAMNOSTZHLEOCE-UHFFFAOYSA-N
XLogP1.58
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)-, sodium salt (1:1)
CID 66643389
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
4-chloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 19683795
5-chloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 19683779
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
CID 2430662
3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide
CID 74228383
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 4146785
2-chloro-N'-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]ethanimidamide
CID 169368096
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-4-carboxamide
CID 2059815
2-(4-chlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5008824
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-(dimethylsulfamoyl)benzamide
CID 2401409

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide (CID 11797333) is N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(NCN3CC4=C(C3)C(=O)C=CC4=O)cc2)nc(C)n1.
What is the InChIKey of N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide?
The InChIKey is PAMNOSTZHLEOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-13-9-21(24-14(2)23-13)25-31(29,30)16-5-3-15(4-6-16)22-12-26-10-17-18(11-26)20(28)8-7-19(17)27/h3-9,22H,10-12H2,1-2H3,(H,23,24,25).
What are the key properties of N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide?
N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylpyrimidin-4-yl)-4-[(4,7-dioxo-1,3-dihydroisoindol-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 11797333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).