methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate

C36H29ClF3NO5S — CID 11422528

IUPACmethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1
InChIInChI=1S/C36H29ClF3NO5S/c1-46-35(43)29(18-24-8-3-2-4-9-24)22-34(42)28-12-7-13-30(20-28)41(23-25-14-17-33(37)32(19-25)36(38,39)40)47(44,45)31-16-15-26-10-5-6-11-27(26)21-31/h2-17,19-21,29H,18,22-23H2,1H3
InChIKeyKZJUIDUODBHOLR-UHFFFAOYSA-N
MW680.14 g/mol
LogP8.51
Rot. Bonds11

About methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate

methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate (PubChem CID 11422528) has the molecular formula C36H29ClF3NO5S and a molecular weight of 680.14 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate
PubChem CID11422528
Molecular FormulaC36H29ClF3NO5S
Molecular Weight680.14 g/mol
Exact Mass679.14
IUPAC Namemethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1
InChIInChI=1S/C36H29ClF3NO5S/c1-46-35(43)29(18-24-8-3-2-4-9-24)22-34(42)28-12-7-13-30(20-28)41(23-25-14-17-33(37)32(19-25)36(38,39)40)47(44,45)31-16-15-26-10-5-6-11-27(26)21-31/h2-17,19-21,29H,18,22-23H2,1H3
InChIKeyKZJUIDUODBHOLR-UHFFFAOYSA-N
XLogP8.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.14
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate (CID 11422528) is methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate?
The InChIKey is KZJUIDUODBHOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClF3NO5S/c1-46-35(43)29(18-24-8-3-2-4-9-24)22-34(42)28-12-7-13-30(20-28)41(23-25-14-17-33(37)32(19-25)36(38,39)40)47(44,45)31-16-15-26-10-5-6-11-27(26)21-31/h2-17,19-21,29H,18,22-23H2,1H3.
What are the key properties of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate has a molecular weight of 680.14 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11422528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).