N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C20H27F3N2O4S — CID 172694118

IUPACN-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1ccc(C2=C(C)C3(CCCCC3)NS2(=O)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c1-3-19-13-15-7-9-16(10-8-15)17-14(2)18(20-23(17,21)22)11-5-4-6-12-18;3-2(4,5)1(6)7/h7-10,19-20H,3-6,11-13H2,1-2H3;(H,6,7)
InChIKeyCBWRWFCHGDMWTH-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.80
Rot. Bonds4

About N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 172694118) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID172694118
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC NameN-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1ccc(C2=C(C)C3(CCCCC3)NS2(=O)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c1-3-19-13-15-7-9-16(10-8-15)17-14(2)18(20-23(17,21)22)11-5-4-6-12-18;3-2(4,5)1(6)7/h7-10,19-20H,3-6,11-13H2,1-2H3;(H,6,7)
InChIKeyCBWRWFCHGDMWTH-UHFFFAOYSA-N
XLogP3.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[4-(2-aminoethyl)phenyl]-2-tert-butylisothiazol-3(2H)-one 1,1-dioxide Trifluoroacetate
CID 21879383
N-[[1-methyl-2,2-dioxo-3-[4-(trifluoromethyl)phenyl]-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]ethanamine
CID 21910702
2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939028
2-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methylamino]pentyl]propane-2-sulfonamide
CID 70939243
(3R,5S)-5-(benzylamino-methyl)-1-methanesulfonyl-pyrrolidine-3-thiol trifluoro-acetate
CID 86584833
2-[[2-[[(2-Cyclohexyl-1-methyl-ethyl)amino]methyl]phenyl]methylsulfonylamino]acetic acid
CID 145999625
2-[1-[4-(Trifluoromethyl)phenyl]ethylsulfamoyl]acetic acid
CID 43715505
9-Ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155856406
N-[[4-(4-methyl-2,2-dioxo-2lambda6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine
CID 21910625
N-[(1-benzyl-3-methyl-2,2-dioxo-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]ethanamine;ethane;2-fluoroprop-1-ene;prop-1-ene
CID 142818703
2-[[4-(Diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid
CID 43173093
2-[2-[[1-(4-Cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid
CID 122099744

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 172694118) is N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is CCNCc1ccc(C2=C(C)C3(CCCCC3)NS2(=O)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is CBWRWFCHGDMWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.C2HF3O2/c1-3-19-13-15-7-9-16(10-8-15)17-14(2)18(20-23(17,21)22)11-5-4-6-12-18;3-2(4,5)1(6)7/h7-10,19-20H,3-6,11-13H2,1-2H3;(H,6,7).
What are the key properties of N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172694118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).