2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide

C22H29FN4O3S — CID 111613447

IUPAC2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H29FN4O3S/c1-3-25-22(26-13-12-16-6-10-20(11-7-16)31(2,29)30)27-15-18(21(24)28)14-17-4-8-19(23)9-5-17/h4-11,18H,3,12-15H2,1-2H3,(H2,24,28)(H2,25,26,27)
InChIKeyCXGWUKVBMREFHS-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.67
Rot. Bonds10

About 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111613447) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111613447
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H29FN4O3S/c1-3-25-22(26-13-12-16-6-10-20(11-7-16)31(2,29)30)27-15-18(21(24)28)14-17-4-8-19(23)9-5-17/h4-11,18H,3,12-15H2,1-2H3,(H2,24,28)(H2,25,26,27)
InChIKeyCXGWUKVBMREFHS-UHFFFAOYSA-N
XLogP1.67
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111135531
2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111129715
2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110977429
2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 110964802
2-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111224862
2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111240698
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786
1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613729
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111343473
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221

Frequently Asked Questions

What is the IUPAC name of 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111613447) is 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is CCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is CXGWUKVBMREFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-3-25-22(26-13-12-16-6-10-20(11-7-16)31(2,29)30)27-15-18(21(24)28)14-17-4-8-19(23)9-5-17/h4-11,18H,3,12-15H2,1-2H3,(H2,24,28)(H2,25,26,27).
What are the key properties of 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 448.56 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111613447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).