ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane

C34H43FN4O5S — CID 143613192

IUPACethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCC.CCOC(=O)C(C#N)Cc1ccc(OCCNS(=O)(=O)c2ccc(N)cc2)cc1.Fc1cccc(CN2CC3CC3C2)c1
InChIInChI=1S/C20H23N3O5S.C12H14FN.C2H6/c1-2-27-20(24)16(14-21)13-15-3-7-18(8-4-15)28-12-11-23-29(25,26)19-9-5-17(22)6-10-19;13-12-3-1-2-9(4-12)6-14-7-10-5-11(10)8-14;1-2/h3-10,16,23H,2,11-13,22H2,1H3;1-4,10-11H,5-8H2;1-2H3
InChIKeyOSJZLNABVAFOAW-UHFFFAOYSA-N
MW638.81 g/mol
LogP5.18
Rot. Bonds12

About ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane

ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 143613192) has the molecular formula C34H43FN4O5S and a molecular weight of 638.81 g/mol. Its IUPAC name is ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nameethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID143613192
Molecular FormulaC34H43FN4O5S
Molecular Weight638.81 g/mol
Exact Mass638.29
IUPAC Nameethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCC.CCOC(=O)C(C#N)Cc1ccc(OCCNS(=O)(=O)c2ccc(N)cc2)cc1.Fc1cccc(CN2CC3CC3C2)c1
InChIInChI=1S/C20H23N3O5S.C12H14FN.C2H6/c1-2-27-20(24)16(14-21)13-15-3-7-18(8-4-15)28-12-11-23-29(25,26)19-9-5-17(22)6-10-19;13-12-3-1-2-9(4-12)6-14-7-10-5-11(10)8-14;1-2/h3-10,16,23H,2,11-13,22H2,1H3;1-4,10-11H,5-8H2;1-2H3
InChIKeyOSJZLNABVAFOAW-UHFFFAOYSA-N
XLogP5.18
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 17338187
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
4-amino-N-[2-(3,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157907
N-[2-(4-ethoxyphenoxy)ethyl]-4-fluorobenzenesulfonamide
CID 40753911
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 51214621
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(3-fluorophenoxy)ethyl]propanamide
CID 46461279
4-ethoxy-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772225
N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide
CID 30365901
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
4-amino-N-[2-(4-phenylphenoxy)ethyl]benzenesulfonamide
CID 9157994
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide
CID 11663145
ethyl N-[[4-(2-phenoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 17383331

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane (CID 143613192) is ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane is CC.CCOC(=O)C(C#N)Cc1ccc(OCCNS(=O)(=O)c2ccc(N)cc2)cc1.Fc1cccc(CN2CC3CC3C2)c1.
What is the InChIKey of ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is OSJZLNABVAFOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S.C12H14FN.C2H6/c1-2-27-20(24)16(14-21)13-15-3-7-18(8-4-15)28-12-11-23-29(25,26)19-9-5-17(22)6-10-19;13-12-3-1-2-9(4-12)6-14-7-10-5-11(10)8-14;1-2/h3-10,16,23H,2,11-13,22H2,1H3;1-4,10-11H,5-8H2;1-2H3.
What are the key properties of ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane?
ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 638.81 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[4-[2-[(4-aminophenyl)sulfonylamino]ethoxy]phenyl]-2-cyanopropanoate;3-[(3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143613192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).