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

C35H29F2NO5S — CID 11157806

IUPACmethyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(F)c(F)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H29F2NO5S/c1-43-35(40)29(18-24-8-3-2-4-9-24)21-34(39)28-12-7-13-30(20-28)38(44(41,42)31-16-17-32(36)33(37)22-31)23-25-14-15-26-10-5-6-11-27(26)19-25/h2-17,19-20,22,29H,18,21,23H2,1H3
InChIKeyCITITEOLNUMHNK-UHFFFAOYSA-N
MW613.68 g/mol
LogP7.12
Rot. Bonds11

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

methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate (PubChem CID 11157806) has the molecular formula C35H29F2NO5S and a molecular weight of 613.68 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
PubChem CID11157806
Molecular FormulaC35H29F2NO5S
Molecular Weight613.68 g/mol
Exact Mass613.17
IUPAC Namemethyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(F)c(F)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H29F2NO5S/c1-43-35(40)29(18-24-8-3-2-4-9-24)21-34(39)28-12-7-13-30(20-28)38(44(41,42)31-16-17-32(36)33(37)22-31)23-25-14-15-26-10-5-6-11-27(26)19-25/h2-17,19-20,22,29H,18,21,23H2,1H3
InChIKeyCITITEOLNUMHNK-UHFFFAOYSA-N
XLogP7.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
CID 11388261
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
2-Benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid
CID 69290396
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate (CID 11157806) is methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(F)c(F)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The InChIKey is CITITEOLNUMHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2NO5S/c1-43-35(40)29(18-24-8-3-2-4-9-24)21-34(39)28-12-7-13-30(20-28)38(44(41,42)31-16-17-32(36)33(37)22-31)23-25-14-15-26-10-5-6-11-27(26)19-25/h2-17,19-20,22,29H,18,21,23H2,1H3.
What are the key properties of methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate has a molecular weight of 613.68 g/mol, XLogP of 7.12, 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-[(3,4-difluorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11157806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).