methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate

C39H33NO5S — CID 11192933

IUPACmethyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1
InChIInChI=1S/C39H33NO5S/c1-45-39(42)35(22-28-10-3-2-4-11-28)26-38(41)34-16-9-17-36(24-34)40(27-29-18-19-30-12-5-7-14-32(30)23-29)46(43,44)37-21-20-31-13-6-8-15-33(31)25-37/h2-21,23-25,35H,22,26-27H2,1H3
InChIKeyNHYWCIUPMJNCLY-UHFFFAOYSA-N
MW627.76 g/mol
LogP7.99
Rot. Bonds11

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

methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate (PubChem CID 11192933) has the molecular formula C39H33NO5S and a molecular weight of 627.76 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate
PubChem CID11192933
Molecular FormulaC39H33NO5S
Molecular Weight627.76 g/mol
Exact Mass627.21
IUPAC Namemethyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1
InChIInChI=1S/C39H33NO5S/c1-45-39(42)35(22-28-10-3-2-4-11-28)26-38(41)34-16-9-17-36(24-34)40(27-29-18-19-30-12-5-7-14-32(30)23-29)46(43,44)37-21-20-31-13-6-8-15-33(31)25-37/h2-21,23-25,35H,22,26-27H2,1H3
InChIKeyNHYWCIUPMJNCLY-UHFFFAOYSA-N
XLogP7.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-9,10-dioxo-N-phenyl-9,10-dihydroanthracene-2-sulfonamide
CID 16832112
N-(7-acetylphenanthren-9-yl)-N-benzyl-4-methylbenzenesulfonamide
CID 177638428
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
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-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-[(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
4-[2-[2-[Heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
CID 11555547

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate (CID 11192933) is methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate?
The InChIKey is NHYWCIUPMJNCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO5S/c1-45-39(42)35(22-28-10-3-2-4-11-28)26-38(41)34-16-9-17-36(24-34)40(27-29-18-19-30-12-5-7-14-32(30)23-29)46(43,44)37-21-20-31-13-6-8-15-33(31)25-37/h2-21,23-25,35H,22,26-27H2,1H3.
What are the key properties of methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate has a molecular weight of 627.76 g/mol, XLogP of 7.99, 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-[naphthalen-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11192933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).