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

C19H26N6O4S — CID 15587303

IUPAC3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3cccc(S(=O)(=O)NCCN(C)C)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H26N6O4S/c1-5-24-17-15(18(26)25(6-2)19(24)27)21-16(22-17)13-8-7-9-14(12-13)30(28,29)20-10-11-23(3)4/h7-9,12,20H,5-6,10-11H2,1-4H3,(H,21,22)
InChIKeyVMZQKHWPZPAMQG-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.43
Rot. Bonds8

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

3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 15587303) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID15587303
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3cccc(S(=O)(=O)NCCN(C)C)c3)nc2n(CC)c1=O
InChIInChI=1S/C19H26N6O4S/c1-5-24-17-15(18(26)25(6-2)19(24)27)21-16(22-17)13-8-7-9-14(12-13)30(28,29)20-10-11-23(3)4/h7-9,12,20H,5-6,10-11H2,1-4H3,(H,21,22)
InChIKeyVMZQKHWPZPAMQG-UHFFFAOYSA-N
XLogP0.43
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 15587304
N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
CID 110171679
2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide
CID 70448704
8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione
CID 87251417
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115600497
N-[2-(dimethylamino)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 114138869
N-[2-(dimethylamino)ethyl]-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760103
N-[2-(dimethylamino)ethyl]-3-(4-ethylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063964
N-[2-(dimethylamino)ethyl]-3-[1-(ethylamino)propyl]benzenesulfonamide
CID 60872842
3-[2-(dimethylamino)ethylsulfamoyl]-N-(2-ethyl-6-methylphenyl)benzamide
CID 109064018
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 15587303) is 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CCn1c(=O)c2[nH]c(-c3cccc(S(=O)(=O)NCCN(C)C)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is VMZQKHWPZPAMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-5-24-17-15(18(26)25(6-2)19(24)27)21-16(22-17)13-8-7-9-14(12-13)30(28,29)20-10-11-23(3)4/h7-9,12,20H,5-6,10-11H2,1-4H3,(H,21,22).
What are the key properties of 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 15587303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).