4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide

C18H23N7O4S — CID 88988758

IUPAC4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C18H23N7O4S/c1-11-9-13-14(10-12(11)2)25(16-15(20-13)17(26)22-18(27)21-16)8-5-23-3-6-24(7-4-23)30(19,28)29/h9-10H,3-8H2,1-2H3,(H2,19,28,29)(H,22,26,27)
InChIKeyPRLPKTMBHWQISQ-UHFFFAOYSA-N
MW433.49 g/mol
LogP-0.98
Rot. Bonds4

About 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide

4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide (PubChem CID 88988758) has the molecular formula C18H23N7O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide
PubChem CID88988758
Molecular FormulaC18H23N7O4S
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C18H23N7O4S/c1-11-9-13-14(10-12(11)2)25(16-15(20-13)17(26)22-18(27)21-16)8-5-23-3-6-24(7-4-23)30(19,28)29/h9-10H,3-8H2,1-2H3,(H2,19,28,29)(H,22,26,27)
InChIKeyPRLPKTMBHWQISQ-UHFFFAOYSA-N
XLogP-0.98
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide (CID 88988758) is 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCN(S(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide?
The InChIKey is PRLPKTMBHWQISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4S/c1-11-9-13-14(10-12(11)2)25(16-15(20-13)17(26)22-18(27)21-16)8-5-23-3-6-24(7-4-23)30(19,28)29/h9-10H,3-8H2,1-2H3,(H2,19,28,29)(H,22,26,27).
What are the key properties of 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide?
4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide has a molecular weight of 433.49 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperazine-1-sulfonamide is sourced from PubChem (CID 88988758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).