N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide

C20H23N5O4S — CID 10252045

IUPACN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide
SMILESCn1c(NS(=O)(=O)c2ccccc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIInChI=1S/C20H23N5O4S/c1-23-16-17(21-19(23)22-30(28,29)15-5-3-2-4-6-15)24(11-13-7-8-13)20(27)25(18(16)26)12-14-9-10-14/h2-6,13-14H,7-12H2,1H3,(H,21,22)
InChIKeyXGQMAYDPDYXFKL-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.52
Rot. Bonds7

About N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide

N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide (PubChem CID 10252045) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide
PubChem CID10252045
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC NameN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide
SMILESCn1c(NS(=O)(=O)c2ccccc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIInChI=1S/C20H23N5O4S/c1-23-16-17(21-19(23)22-30(28,29)15-5-3-2-4-6-15)24(11-13-7-8-13)20(27)25(18(16)26)12-14-9-10-14/h2-6,13-14H,7-12H2,1H3,(H,21,22)
InChIKeyXGQMAYDPDYXFKL-UHFFFAOYSA-N
XLogP1.52
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide 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 N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide?
The IUPAC name of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide (CID 10252045) is N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide.
What is the SMILES notation for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide?
The canonical SMILES for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide is Cn1c(NS(=O)(=O)c2ccccc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1.
What is the InChIKey of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide?
The InChIKey is XGQMAYDPDYXFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-23-16-17(21-19(23)22-30(28,29)15-5-3-2-4-6-15)24(11-13-7-8-13)20(27)25(18(16)26)12-14-9-10-14/h2-6,13-14H,7-12H2,1H3,(H,21,22).
What are the key properties of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide?
N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]benzenesulfonamide is sourced from PubChem (CID 10252045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).