2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide

C21H30N6O4S — CID 70448704

IUPAC2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(N)(=O)=O)c(CCN(C)C)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H30N6O4S/c1-5-10-26-19-17(20(28)27(11-6-2)21(26)29)23-18(24-19)15-7-8-16(32(22,30)31)14(13-15)9-12-25(3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,23,24)(H2,22,30,31)
InChIKeyRHNUZRFJEQPDCQ-UHFFFAOYSA-N
MW462.58 g/mol
LogP1.12
Rot. Bonds9

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

2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide (PubChem CID 70448704) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide
PubChem CID70448704
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(N)(=O)=O)c(CCN(C)C)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H30N6O4S/c1-5-10-26-19-17(20(28)27(11-6-2)21(26)29)23-18(24-19)15-7-8-16(32(22,30)31)14(13-15)9-12-25(3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,23,24)(H2,22,30,31)
InChIKeyRHNUZRFJEQPDCQ-UHFFFAOYSA-N
XLogP1.12
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
8-[6-(methylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054391
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 70053538
4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 15587304
3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 15587303
N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
CID 23928161
methyl 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]amino]acetate
CID 67054417
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054373
8-(2-amino-5-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10904528
N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 110171671
8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 59648315

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide (CID 70448704) is 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide is CCCn1c(=O)c2[nH]c(-c3ccc(S(N)(=O)=O)c(CCN(C)C)c3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide?
The InChIKey is RHNUZRFJEQPDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-5-10-26-19-17(20(28)27(11-6-2)21(26)29)23-18(24-19)15-7-8-16(32(22,30)31)14(13-15)9-12-25(3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,23,24)(H2,22,30,31).
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide?
2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide has a molecular weight of 462.58 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide is sourced from PubChem (CID 70448704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).