N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

C18H23FN4O5S — CID 153312100

IUPACN-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC#N)c1
InChIInChI=1S/C18H23FN4O5S/c1-13(14-5-6-15(19)16(11-14)28-9-7-20)22-29(26,27)10-4-2-3-8-23-12-17(24)21-18(23)25/h5-6,11,13,22H,2-4,8-10,12H2,1H3,(H,21,24,25)
InChIKeyFYFOWIBUDOWDIH-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.43
Rot. Bonds11

About N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 153312100) has the molecular formula C18H23FN4O5S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID153312100
Molecular FormulaC18H23FN4O5S
Molecular Weight426.47 g/mol
Exact Mass426.14
IUPAC NameN-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC#N)c1
InChIInChI=1S/C18H23FN4O5S/c1-13(14-5-6-15(19)16(11-14)28-9-7-20)22-29(26,27)10-4-2-3-8-23-12-17(24)21-18(23)25/h5-6,11,13,22H,2-4,8-10,12H2,1H3,(H,21,24,25)
InChIKeyFYFOWIBUDOWDIH-UHFFFAOYSA-N
XLogP1.43
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 153312100) is N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is CC(NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC#N)c1.
What is the InChIKey of N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is FYFOWIBUDOWDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O5S/c1-13(14-5-6-15(19)16(11-14)28-9-7-20)22-29(26,27)10-4-2-3-8-23-12-17(24)21-18(23)25/h5-6,11,13,22H,2-4,8-10,12H2,1H3,(H,21,24,25).
What are the key properties of N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 426.47 g/mol, XLogP of 1.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 153312100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).