N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide

C20H26N6O4S — CID 123964772

IUPACN-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide
SMILESCc1cc2nc3[nH]c(=O)n(CCN4CCC(NS(C)(=O)=O)CC4)c(=O)c3nc2cc1C
InChIInChI=1S/C20H26N6O4S/c1-12-10-15-16(11-13(12)2)22-18-17(21-15)19(27)26(20(28)23-18)9-8-25-6-4-14(5-7-25)24-31(3,29)30/h10-11,14,24H,4-9H2,1-3H3,(H,22,23,28)
InChIKeyFHOCORSSOYZEES-UHFFFAOYSA-N
MW446.53 g/mol
LogP0.26
Rot. Bonds5

About N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide

N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide (PubChem CID 123964772) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide
PubChem CID123964772
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC NameN-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide
SMILESCc1cc2nc3[nH]c(=O)n(CCN4CCC(NS(C)(=O)=O)CC4)c(=O)c3nc2cc1C
InChIInChI=1S/C20H26N6O4S/c1-12-10-15-16(11-13(12)2)22-18-17(21-15)19(27)26(20(28)23-18)9-8-25-6-4-14(5-7-25)24-31(3,29)30/h10-11,14,24H,4-9H2,1-3H3,(H,22,23,28)
InChIKeyFHOCORSSOYZEES-UHFFFAOYSA-N
XLogP0.26
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide (CID 123964772) is N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide is Cc1cc2nc3[nH]c(=O)n(CCN4CCC(NS(C)(=O)=O)CC4)c(=O)c3nc2cc1C.
What is the InChIKey of N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is FHOCORSSOYZEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-12-10-15-16(11-13(12)2)22-18-17(21-15)19(27)26(20(28)23-18)9-8-25-6-4-14(5-7-25)24-31(3,29)30/h10-11,14,24H,4-9H2,1-3H3,(H,22,23,28).
What are the key properties of N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide?
N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 123964772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).