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

C19H26N6O4S — CID 15587304

IUPAC4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2n(CC)c1=O
InChIInChI=1S/C19H26N6O4S/c1-5-24-17-15(18(26)25(6-2)19(24)27)21-16(22-17)13-7-9-14(10-8-13)30(28,29)20-11-12-23(3)4/h7-10,20H,5-6,11-12H2,1-4H3,(H,21,22)
InChIKeyKXXRKZIKDIWNSN-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.43
Rot. Bonds8

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

4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 15587304) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID15587304
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2n(CC)c1=O
InChIInChI=1S/C19H26N6O4S/c1-5-24-17-15(18(26)25(6-2)19(24)27)21-16(22-17)13-7-9-14(10-8-13)30(28,29)20-11-12-23(3)4/h7-10,20H,5-6,11-12H2,1-4H3,(H,21,22)
InChIKeyKXXRKZIKDIWNSN-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

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

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Related Compounds

3-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 15587303
N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
CID 110171679
8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione
CID 87251417
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
2-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide
CID 70448704
N-[2-(dimethylamino)ethyl]-4-pyridin-4-ylbenzenesulfonamide
CID 110454140
4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 11525283
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide
CID 11690712
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
N-[2-(dimethylamino)ethyl]-4-ethoxybenzenesulfonamide
CID 7528966
N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 110171671

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 15587304) is 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2n(CC)c1=O.
What is the InChIKey of 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is KXXRKZIKDIWNSN-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)13-7-9-14(10-8-13)30(28,29)20-11-12-23(3)4/h7-10,20H,5-6,11-12H2,1-4H3,(H,21,22).
What are the key properties of 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
4-(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 4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 15587304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).