methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate

C31H25Cl4NO5S — CID 69291945

IUPACmethyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1
InChIInChI=1S/C31H25Cl4NO5S/c1-41-31(38)23(14-20-6-3-2-4-7-20)17-30(37)22-8-5-9-24(16-22)36(19-21-10-12-26(32)28(34)15-21)42(39,40)25-11-13-27(33)29(35)18-25/h2-13,15-16,18,23H,14,17,19H2,1H3
InChIKeyHPQSNQBJPHSEKF-UHFFFAOYSA-N
MW665.42 g/mol
LogP8.30
Rot. Bonds11

About methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate

methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate (PubChem CID 69291945) has the molecular formula C31H25Cl4NO5S and a molecular weight of 665.42 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
PubChem CID69291945
Molecular FormulaC31H25Cl4NO5S
Molecular Weight665.42 g/mol
Exact Mass663.02
IUPAC Namemethyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1
InChIInChI=1S/C31H25Cl4NO5S/c1-41-31(38)23(14-20-6-3-2-4-7-20)17-30(37)22-8-5-9-24(16-22)36(19-21-10-12-26(32)28(34)15-21)42(39,40)25-11-13-27(33)29(35)18-25/h2-13,15-16,18,23H,14,17,19H2,1H3
InChIKeyHPQSNQBJPHSEKF-UHFFFAOYSA-N
XLogP8.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.42
LogP ≤ 58.30
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)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate (CID 69291945) is methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate?
The InChIKey is HPQSNQBJPHSEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl4NO5S/c1-41-31(38)23(14-20-6-3-2-4-7-20)17-30(37)22-8-5-9-24(16-22)36(19-21-10-12-26(32)28(34)15-21)42(39,40)25-11-13-27(33)29(35)18-25/h2-13,15-16,18,23H,14,17,19H2,1H3.
What are the key properties of methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate has a molecular weight of 665.42 g/mol, XLogP of 8.30, 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)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 69291945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).