4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide

C20H28N6O4S — CID 15587305

IUPAC4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)nc2n(CC)c1=O
InChIInChI=1S/C20H28N6O4S/c1-5-25-18-16(19(27)26(6-2)20(25)28)22-17(23-18)14-8-10-15(11-9-14)31(29,30)21-12-7-13-24(3)4/h8-11,21H,5-7,12-13H2,1-4H3,(H,22,23)
InChIKeyYDVYKMVYLILBHP-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.82
Rot. Bonds9

About 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide

4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide (PubChem CID 15587305) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide
PubChem CID15587305
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)nc2n(CC)c1=O
InChIInChI=1S/C20H28N6O4S/c1-5-25-18-16(19(27)26(6-2)20(25)28)22-17(23-18)14-8-10-15(11-9-14)31(29,30)21-12-7-13-24(3)4/h8-11,21H,5-7,12-13H2,1-4H3,(H,22,23)
InChIKeyYDVYKMVYLILBHP-UHFFFAOYSA-N
XLogP0.82
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide (CID 15587305) is 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide is CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)nc2n(CC)c1=O.
What is the InChIKey of 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The InChIKey is YDVYKMVYLILBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-5-25-18-16(19(27)26(6-2)20(25)28)22-17(23-18)14-8-10-15(11-9-14)31(29,30)21-12-7-13-24(3)4/h8-11,21H,5-7,12-13H2,1-4H3,(H,22,23).
What are the key properties of 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide?
4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide has a molecular weight of 448.55 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[3-(dimethylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 15587305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).