1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide

C21H27N5O4S — CID 142577868

IUPAC1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)CC2CCCC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-2-25-14-22-19-18(25)20(27)24-21(28)26(19)12-16-9-7-15(8-10-16)11-23-31(29,30)13-17-5-3-4-6-17/h7-10,14,17,23H,2-6,11-13H2,1H3,(H,24,27,28)
InChIKeyDUQCAGLTPFCCRK-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.56
Rot. Bonds8

About 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide

1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide (PubChem CID 142577868) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide
PubChem CID142577868
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)CC2CCCC2)cc1
InChIInChI=1S/C21H27N5O4S/c1-2-25-14-22-19-18(25)20(27)24-21(28)26(19)12-16-9-7-15(8-10-16)11-23-31(29,30)13-17-5-3-4-6-17/h7-10,14,17,23H,2-6,11-13H2,1H3,(H,24,27,28)
InChIKeyDUQCAGLTPFCCRK-UHFFFAOYSA-N
XLogP1.56
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide 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 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide (CID 142577868) is 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)CC2CCCC2)cc1.
What is the InChIKey of 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide?
The InChIKey is DUQCAGLTPFCCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-2-25-14-22-19-18(25)20(27)24-21(28)26(19)12-16-9-7-15(8-10-16)11-23-31(29,30)13-17-5-3-4-6-17/h7-10,14,17,23H,2-6,11-13H2,1H3,(H,24,27,28).
What are the key properties of 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide?
1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 142577868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).