3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide

C19H27N7O4S — CID 24562315

IUPAC3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)C)cc1NCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H27N7O4S/c1-6-20-14-8-7-13(31(29,30)23(2)3)11-15(14)21-9-10-26-12-22-17-16(26)18(27)25(5)19(28)24(17)4/h7-8,11-12,20-21H,6,9-10H2,1-5H3
InChIKeyDVZWLDARNPVECL-UHFFFAOYSA-N
MW449.54 g/mol
LogP0.23
Rot. Bonds8

About 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide

3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide (PubChem CID 24562315) has the molecular formula C19H27N7O4S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
PubChem CID24562315
Molecular FormulaC19H27N7O4S
Molecular Weight449.54 g/mol
Exact Mass449.18
IUPAC Name3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)C)cc1NCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H27N7O4S/c1-6-20-14-8-7-13(31(29,30)23(2)3)11-15(14)21-9-10-26-12-22-17-16(26)18(27)25(5)19(28)24(17)4/h7-8,11-12,20-21H,6,9-10H2,1-5H3
InChIKeyDVZWLDARNPVECL-UHFFFAOYSA-N
XLogP0.23
TPSA123.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide (CID 24562315) is 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide is CCNc1ccc(S(=O)(=O)N(C)C)cc1NCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide?
The InChIKey is DVZWLDARNPVECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4S/c1-6-20-14-8-7-13(31(29,30)23(2)3)11-15(14)21-9-10-26-12-22-17-16(26)18(27)25(5)19(28)24(17)4/h7-8,11-12,20-21H,6,9-10H2,1-5H3.
What are the key properties of 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide?
3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide has a molecular weight of 449.54 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-4-(ethylamino)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 24562315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).