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

C41H35NO5S — CID 11422402

IUPACmethyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1
InChIInChI=1S/C41H35NO5S/c1-47-41(44)37(25-30-11-4-2-5-12-30)28-40(43)36-17-10-18-38(26-36)42(29-31-19-21-34(22-20-31)32-13-6-3-7-14-32)48(45,46)39-24-23-33-15-8-9-16-35(33)27-39/h2-24,26-27,37H,25,28-29H2,1H3
InChIKeyPYGOZWJGCVMKRL-UHFFFAOYSA-N
MW653.80 g/mol
LogP8.51
Rot. Bonds12

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

methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate (PubChem CID 11422402) has the molecular formula C41H35NO5S and a molecular weight of 653.80 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate
PubChem CID11422402
Molecular FormulaC41H35NO5S
Molecular Weight653.80 g/mol
Exact Mass653.22
IUPAC Namemethyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1
InChIInChI=1S/C41H35NO5S/c1-47-41(44)37(25-30-11-4-2-5-12-30)28-40(43)36-17-10-18-38(26-36)42(29-31-19-21-34(22-20-31)32-13-6-3-7-14-32)48(45,46)39-24-23-33-15-8-9-16-35(33)27-39/h2-24,26-27,37H,25,28-29H2,1H3
InChIKeyPYGOZWJGCVMKRL-UHFFFAOYSA-N
XLogP8.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 58.51
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
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
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
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
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-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate (CID 11422402) is methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccc3ccccc3c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate?
The InChIKey is PYGOZWJGCVMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO5S/c1-47-41(44)37(25-30-11-4-2-5-12-30)28-40(43)36-17-10-18-38(26-36)42(29-31-19-21-34(22-20-31)32-13-6-3-7-14-32)48(45,46)39-24-23-33-15-8-9-16-35(33)27-39/h2-24,26-27,37H,25,28-29H2,1H3.
What are the key properties of methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[naphthalen-2-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate has a molecular weight of 653.80 g/mol, XLogP of 8.51, 12 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-ylsulfonyl-[(4-phenylphenyl)methyl]amino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11422402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).