4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide

C22H23N5O4S — CID 11525283

IUPAC4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)[nH]c2c1=O
InChIInChI=1S/C22H23N5O4S/c1-2-14-27-21(28)18-20(26-22(27)29)25-19(24-18)16-8-10-17(11-9-16)32(30,31)23-13-12-15-6-4-3-5-7-15/h3-11,23H,2,12-14H2,1H3,(H,24,25)(H,26,29)
InChIKeyUZYVMMMONZXOCT-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.01
Rot. Bonds8

About 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide

4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 11525283) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide
PubChem CID11525283
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)[nH]c2c1=O
InChIInChI=1S/C22H23N5O4S/c1-2-14-27-21(28)18-20(26-22(27)29)25-19(24-18)16-8-10-17(11-9-16)32(30,31)23-13-12-15-6-4-3-5-7-15/h3-11,23H,2,12-14H2,1H3,(H,24,25)(H,26,29)
InChIKeyUZYVMMMONZXOCT-UHFFFAOYSA-N
XLogP2.01
TPSA129.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide (CID 11525283) is 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)[nH]c2c1=O.
What is the InChIKey of 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is UZYVMMMONZXOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-2-14-27-21(28)18-20(26-22(27)29)25-19(24-18)16-8-10-17(11-9-16)32(30,31)23-13-12-15-6-4-3-5-7-15/h3-11,23H,2,12-14H2,1H3,(H,24,25)(H,26,29).
What are the key properties of 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide?
4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 11525283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).