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

C21H30N6O4S — CID 15587312

IUPACN-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H30N6O4S/c1-5-12-26-19-17(20(28)27(13-6-2)21(26)29)23-18(24-19)15-7-9-16(10-8-15)32(30,31)22-11-14-25(3)4/h7-10,22H,5-6,11-14H2,1-4H3,(H,23,24)
InChIKeyRFOUTECLIYSGOW-UHFFFAOYSA-N
MW462.58 g/mol
LogP1.21
Rot. Bonds10

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

N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide (PubChem CID 15587312) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide
PubChem CID15587312
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H30N6O4S/c1-5-12-26-19-17(20(28)27(13-6-2)21(26)29)23-18(24-19)15-7-9-16(10-8-15)32(30,31)22-11-14-25(3)4/h7-10,22H,5-6,11-14H2,1-4H3,(H,23,24)
InChIKeyRFOUTECLIYSGOW-UHFFFAOYSA-N
XLogP1.21
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide (CID 15587312) is N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2n(CCC)c1=O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide?
The InChIKey is RFOUTECLIYSGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-5-12-26-19-17(20(28)27(13-6-2)21(26)29)23-18(24-19)15-7-9-16(10-8-15)32(30,31)22-11-14-25(3)4/h7-10,22H,5-6,11-14H2,1-4H3,(H,23,24).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide?
N-[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 1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide is sourced from PubChem (CID 15587312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).