N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide

C21H25N5O5S — CID 10456913

IUPACN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2C)cc1
InChIInChI=1S/C21H25N5O5S/c1-24-17-18(22-20(24)23-32(29,30)16-9-7-15(31-2)8-10-16)25(11-13-3-4-13)21(28)26(19(17)27)12-14-5-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,23)
InChIKeyKFILIZJPOZRYFA-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.53
Rot. Bonds8

About N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide

N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide (PubChem CID 10456913) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide
PubChem CID10456913
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2C)cc1
InChIInChI=1S/C21H25N5O5S/c1-24-17-18(22-20(24)23-32(29,30)16-9-7-15(31-2)8-10-16)25(11-13-3-4-13)21(28)26(19(17)27)12-14-5-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,23)
InChIKeyKFILIZJPOZRYFA-UHFFFAOYSA-N
XLogP1.53
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide 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]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide (CID 10456913) is N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2C)cc1.
What is the InChIKey of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide?
The InChIKey is KFILIZJPOZRYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-24-17-18(22-20(24)23-32(29,30)16-9-7-15(31-2)8-10-16)25(11-13-3-4-13)21(28)26(19(17)27)12-14-5-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,23).
What are the key properties of N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide?
N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide has a molecular weight of 459.53 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(cyclopropylmethyl)-7-methyl-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 10456913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).