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

C37H35FN2O5S — CID 11285120

IUPACmethyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(N(C)C)c(F)c2)c1)Cc1ccccc1
InChIInChI=1S/C37H35FN2O5S/c1-39(2)35-19-18-33(24-34(35)38)46(43,44)40(25-27-16-17-28-12-7-8-13-29(28)21-27)32-15-9-14-30(22-32)36(41)23-31(37(42)45-3)20-26-10-5-4-6-11-26/h4-19,21-22,24,31H,20,23,25H2,1-3H3
InChIKeyTZNDVYZEMAURJV-UHFFFAOYSA-N
MW638.76 g/mol
LogP7.05
Rot. Bonds12

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

methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate (PubChem CID 11285120) has the molecular formula C37H35FN2O5S and a molecular weight of 638.76 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
PubChem CID11285120
Molecular FormulaC37H35FN2O5S
Molecular Weight638.76 g/mol
Exact Mass638.23
IUPAC Namemethyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(N(C)C)c(F)c2)c1)Cc1ccccc1
InChIInChI=1S/C37H35FN2O5S/c1-39(2)35-19-18-33(24-34(35)38)46(43,44)40(25-27-16-17-28-12-7-8-13-29(28)21-27)32-15-9-14-30(22-32)36(41)23-31(37(42)45-3)20-26-10-5-4-6-11-26/h4-19,21-22,24,31H,20,23,25H2,1-3H3
InChIKeyTZNDVYZEMAURJV-UHFFFAOYSA-N
XLogP7.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]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

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-(trifluoromethyl)phenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
CID 11411365
Methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate
CID 11422528
2-[6-Fluoro-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]naphthalen-2-yl]acetic acid
CID 46203283
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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate
CID 69290016
Methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate
CID 11192933
Methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
CID 11250768
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
4-(4-Acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
CID 67677765

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate (CID 11285120) is methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]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(F)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The InChIKey is TZNDVYZEMAURJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN2O5S/c1-39(2)35-19-18-33(24-34(35)38)46(43,44)40(25-27-16-17-28-12-7-8-13-29(28)21-27)32-15-9-14-30(22-32)36(41)23-31(37(42)45-3)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-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate has a molecular weight of 638.76 g/mol, XLogP of 7.05, 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-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11285120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).