N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide

C25H33FN6O4S — CID 143871031

IUPACN-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide
SMILESC=C(N)N/C(=N\C)S(=O)(=O)N(CCOc1ccc2c(c1)C(C1(c3ccc(O)cc3)CCC1)NCC2)NF
InChIInChI=1S/C25H33FN6O4S/c1-17(27)30-24(28-2)37(34,35)32(31-26)14-15-36-21-9-4-18-10-13-29-23(22(18)16-21)25(11-3-12-25)19-5-7-20(33)8-6-19/h4-9,16,23,29,31,33H,1,3,10-15,27H2,2H3,(H,28,30)
InChIKeyRUDBAVOFEHMZQP-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.11
Rot. Bonds9

About N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide

N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide (PubChem CID 143871031) has the molecular formula C25H33FN6O4S and a molecular weight of 532.64 g/mol. Its IUPAC name is N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide
PubChem CID143871031
Molecular FormulaC25H33FN6O4S
Molecular Weight532.64 g/mol
Exact Mass532.23
IUPAC NameN-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide
SMILESC=C(N)N/C(=N\C)S(=O)(=O)N(CCOc1ccc2c(c1)C(C1(c3ccc(O)cc3)CCC1)NCC2)NF
InChIInChI=1S/C25H33FN6O4S/c1-17(27)30-24(28-2)37(34,35)32(31-26)14-15-36-21-9-4-18-10-13-29-23(22(18)16-21)25(11-3-12-25)19-5-7-20(33)8-6-19/h4-9,16,23,29,31,33H,1,3,10-15,27H2,2H3,(H,28,30)
InChIKeyRUDBAVOFEHMZQP-UHFFFAOYSA-N
XLogP2.11
TPSA141.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide?
The IUPAC name of N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide (CID 143871031) is N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide?
The canonical SMILES for N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide is C=C(N)N/C(=N\C)S(=O)(=O)N(CCOc1ccc2c(c1)C(C1(c3ccc(O)cc3)CCC1)NCC2)NF.
What is the InChIKey of N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide?
The InChIKey is RUDBAVOFEHMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O4S/c1-17(27)30-24(28-2)37(34,35)32(31-26)14-15-36-21-9-4-18-10-13-29-23(22(18)16-21)25(11-3-12-25)19-5-7-20(33)8-6-19/h4-9,16,23,29,31,33H,1,3,10-15,27H2,2H3,(H,28,30).
What are the key properties of N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide?
N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide has a molecular weight of 532.64 g/mol, XLogP of 2.11, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethenyl)-1-[(fluoroamino)-[2-[[1-[1-(4-hydroxyphenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]sulfamoyl]-N'-methylmethanimidamide is sourced from PubChem (CID 143871031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).