N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide

C18H26N6O4S — CID 142745927

IUPACN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNS(C)(=O)=O)c1nnc(C)n12
InChIInChI=1S/C18H26N6O4S/c1-13-22-23-18-17(19-8-4-5-9-20-29(3,25)26)21-15-12-14(28-11-10-27-2)6-7-16(15)24(13)18/h6-7,12,20H,4-5,8-11H2,1-3H3,(H,19,21)
InChIKeyYKDCSUSCSRBZGX-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.35
Rot. Bonds11

About N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide

N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide (PubChem CID 142745927) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
PubChem CID142745927
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC NameN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNS(C)(=O)=O)c1nnc(C)n12
InChIInChI=1S/C18H26N6O4S/c1-13-22-23-18-17(19-8-4-5-9-20-29(3,25)26)21-15-12-14(28-11-10-27-2)6-7-16(15)24(13)18/h6-7,12,20H,4-5,8-11H2,1-3H3,(H,19,21)
InChIKeyYKDCSUSCSRBZGX-UHFFFAOYSA-N
XLogP1.35
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide?
The IUPAC name of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide (CID 142745927) is N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide?
The canonical SMILES for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide is COCCOc1ccc2c(c1)nc(NCCCCNS(C)(=O)=O)c1nnc(C)n12.
What is the InChIKey of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide?
The InChIKey is YKDCSUSCSRBZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-13-22-23-18-17(19-8-4-5-9-20-29(3,25)26)21-15-12-14(28-11-10-27-2)6-7-16(15)24(13)18/h6-7,12,20H,4-5,8-11H2,1-3H3,(H,19,21).
What are the key properties of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide?
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 1.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide is sourced from PubChem (CID 142745927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).