4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide

C16H19N5O4S — CID 11567017

IUPAC4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H19N5O4S/c1-9(2)19-26(24,25)11-7-5-10(6-8-11)13-17-12-14(18-13)20(3)16(23)21(4)15(12)22/h5-9,19H,1-4H3,(H,17,18)
InChIKeyKVBOFSFJZOSUGM-UHFFFAOYSA-N
MW377.43 g/mol
LogP0.31
Rot. Bonds4

About 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide

4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 11567017) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide
PubChem CID11567017
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H19N5O4S/c1-9(2)19-26(24,25)11-7-5-10(6-8-11)13-17-12-14(18-13)20(3)16(23)21(4)15(12)22/h5-9,19H,1-4H3,(H,17,18)
InChIKeyKVBOFSFJZOSUGM-UHFFFAOYSA-N
XLogP0.31
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide (CID 11567017) is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KVBOFSFJZOSUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-9(2)19-26(24,25)11-7-5-10(6-8-11)13-17-12-14(18-13)20(3)16(23)21(4)15(12)22/h5-9,19H,1-4H3,(H,17,18).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide?
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 377.43 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 11567017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).