tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate

C24H32N2O5S — CID 137403777

IUPACtert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)C2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C24H32N2O5S/c1-24(2,3)31-23(27)25-16-22(17-25)32(28)26(14-18-6-10-20(29-4)11-7-18)15-19-8-12-21(30-5)13-9-19/h6-13,22H,14-17H2,1-5H3
InChIKeyKAOHYVQAOWUHAH-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.99
Rot. Bonds8

About tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate

tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate (PubChem CID 137403777) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
PubChem CID137403777
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Nametert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)C2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C24H32N2O5S/c1-24(2,3)31-23(27)25-16-22(17-25)32(28)26(14-18-6-10-20(29-4)11-7-18)15-19-8-12-21(30-5)13-9-19/h6-13,22H,14-17H2,1-5H3
InChIKeyKAOHYVQAOWUHAH-UHFFFAOYSA-N
XLogP3.99
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 153407398
tert-butyl 3-[2-[(4-methoxyphenyl)methylsulfamoyl]ethyl]azetidine-1-carboxylate
CID 163274974
tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate
CID 129411083
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 170041294
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[3-(4-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 51124373
tert-butyl 3-methoxysulfinylazetidine-1-carboxylate
CID 138532572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate (CID 137403777) is tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)C2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate?
The InChIKey is KAOHYVQAOWUHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-24(2,3)31-23(27)25-16-22(17-25)32(28)26(14-18-6-10-20(29-4)11-7-18)15-19-8-12-21(30-5)13-9-19/h6-13,22H,14-17H2,1-5H3.
What are the key properties of tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate?
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 137403777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).