methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate

C38H35F3N2O5S — CID 11411365

IUPACmethyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(N(C)C)c(C(F)(F)F)c2)c1)Cc1ccccc1
InChIInChI=1S/C38H35F3N2O5S/c1-42(2)35-19-18-33(24-34(35)38(39,40)41)49(46,47)43(25-27-16-17-28-12-7-8-13-29(28)21-27)32-15-9-14-30(22-32)36(44)23-31(37(45)48-3)20-26-10-5-4-6-11-26/h4-19,21-22,24,31H,20,23,25H2,1-3H3
InChIKeyISQXXEMTFPDFQG-UHFFFAOYSA-N
MW688.77 g/mol
LogP7.92
Rot. Bonds12

About methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate

methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate (PubChem CID 11411365) has the molecular formula C38H35F3N2O5S and a molecular weight of 688.77 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
PubChem CID11411365
Molecular FormulaC38H35F3N2O5S
Molecular Weight688.77 g/mol
Exact Mass688.22
IUPAC Namemethyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(N(C)C)c(C(F)(F)F)c2)c1)Cc1ccccc1
InChIInChI=1S/C38H35F3N2O5S/c1-42(2)35-19-18-33(24-34(35)38(39,40)41)49(46,47)43(25-27-16-17-28-12-7-8-13-29(28)21-27)32-15-9-14-30(22-32)36(44)23-31(37(45)48-3)20-26-10-5-4-6-11-26/h4-19,21-22,24,31H,20,23,25H2,1-3H3
InChIKeyISQXXEMTFPDFQG-UHFFFAOYSA-N
XLogP7.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate with MolForge

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Related Compounds

Methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
CID 11157806
Methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate
CID 11251201
Methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
CID 11285120
Methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate
CID 11422528
2-Benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid
CID 69288708
Methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate
CID 11192933
Methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate
CID 11422402
4-[3-[Anthracen-2-ylsulfonyl(naphthalen-2-ylmethyl)amino]phenyl]-2-benzyl-4-oxobutanoic acid
CID 11422457
2-Benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoic acid
CID 60131391
2-[[5-(Dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
CID 67557933
4-(4-Acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
CID 67677765
2-Benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoic acid
CID 69290881

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate (CID 11411365) is methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(N(C)C)c(C(F)(F)F)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The InChIKey is ISQXXEMTFPDFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N2O5S/c1-42(2)35-19-18-33(24-34(35)38(39,40)41)49(46,47)43(25-27-16-17-28-12-7-8-13-29(28)21-27)32-15-9-14-30(22-32)36(44)23-31(37(45)48-3)20-26-10-5-4-6-11-26/h4-19,21-22,24,31H,20,23,25H2,1-3H3.
What are the key properties of methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate has a molecular weight of 688.77 g/mol, XLogP of 7.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11411365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).