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

C37H33F3N2O5S — CID 69288708

IUPAC2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)N(Cc2ccc3ccccc3c2)c2cccc(C(=O)CC(Cc3ccccc3)C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C37H33F3N2O5S/c1-41(2)34-18-17-32(23-33(34)37(38,39)40)48(46,47)42(24-26-15-16-27-11-6-7-12-28(27)20-26)31-14-8-13-29(21-31)35(43)22-30(36(44)45)19-25-9-4-3-5-10-25/h3-18,20-21,23,30H,19,22,24H2,1-2H3,(H,44,45)
InChIKeyVZBDRGBBMYHAAS-UHFFFAOYSA-N
MW674.74 g/mol
LogP7.84
Rot. Bonds12

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

2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid (PubChem CID 69288708) has the molecular formula C37H33F3N2O5S and a molecular weight of 674.74 g/mol. Its IUPAC name is 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid
PubChem CID69288708
Molecular FormulaC37H33F3N2O5S
Molecular Weight674.74 g/mol
Exact Mass674.21
IUPAC Name2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)N(Cc2ccc3ccccc3c2)c2cccc(C(=O)CC(Cc3ccccc3)C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C37H33F3N2O5S/c1-41(2)34-18-17-32(23-33(34)37(38,39)40)48(46,47)42(24-26-15-16-27-11-6-7-12-28(27)20-26)31-14-8-13-29(21-31)35(43)22-30(36(44)45)19-25-9-4-3-5-10-25/h3-18,20-21,23,30H,19,22,24H2,1-2H3,(H,44,45)
InChIKeyVZBDRGBBMYHAAS-UHFFFAOYSA-N
XLogP7.84
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
CID 11285120
2-Benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
CID 11308610
Methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
CID 11411365
2-[6-Fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid
CID 46203283
2-Benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid
CID 69290396
4-[2-[2-[Heptyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 161881464
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
4-[2-[2-[Butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 11519374
2-Benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoic acid
CID 60131391

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid (CID 69288708) is 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid is CN(C)c1ccc(S(=O)(=O)N(Cc2ccc3ccccc3c2)c2cccc(C(=O)CC(Cc3ccccc3)C(=O)O)c2)cc1C(F)(F)F.
What is the InChIKey of 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid?
The InChIKey is VZBDRGBBMYHAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N2O5S/c1-41(2)34-18-17-32(23-33(34)37(38,39)40)48(46,47)42(24-26-15-16-27-11-6-7-12-28(27)20-26)31-14-8-13-29(21-31)35(43)22-30(36(44)45)19-25-9-4-3-5-10-25/h3-18,20-21,23,30H,19,22,24H2,1-2H3,(H,44,45).
What are the key properties of 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid?
2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid has a molecular weight of 674.74 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 69288708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).