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

C35H29Cl2NO5S — CID 11250768

IUPACmethyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H29Cl2NO5S/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
InChIKeyZUKVSYREOLHYLF-UHFFFAOYSA-N
MW646.59 g/mol
LogP8.15
Rot. Bonds11

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

methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate (PubChem CID 11250768) has the molecular formula C35H29Cl2NO5S and a molecular weight of 646.59 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
PubChem CID11250768
Molecular FormulaC35H29Cl2NO5S
Molecular Weight646.59 g/mol
Exact Mass645.11
IUPAC Namemethyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H29Cl2NO5S/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
InChIKeyZUKVSYREOLHYLF-UHFFFAOYSA-N
XLogP8.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate (CID 11250768) is methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
The InChIKey is ZUKVSYREOLHYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl2NO5S/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-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate has a molecular weight of 646.59 g/mol, XLogP of 8.15, 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-dichlorophenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11250768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).