methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate

C25H27Cl2NO6S — CID 123747226

IUPACmethyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate
SMILESC=CS(=O)(=O)CC(CC)N1C(=O)C(CC(=O)OC)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H27Cl2NO6S/c1-4-20(15-35(31,32)5-2)28-23(16-9-11-18(26)12-10-16)24(17-7-6-8-19(27)13-17)34-21(25(28)30)14-22(29)33-3/h5-13,20-21,23-24H,2,4,14-15H2,1,3H3
InChIKeyLPPJBYFWSKYDLS-UHFFFAOYSA-N
MW540.47 g/mol
LogP4.90
Rot. Bonds9

About methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate

methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate (PubChem CID 123747226) has the molecular formula C25H27Cl2NO6S and a molecular weight of 540.47 g/mol. Its IUPAC name is methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate
PubChem CID123747226
Molecular FormulaC25H27Cl2NO6S
Molecular Weight540.47 g/mol
Exact Mass539.09
IUPAC Namemethyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate
SMILESC=CS(=O)(=O)CC(CC)N1C(=O)C(CC(=O)OC)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H27Cl2NO6S/c1-4-20(15-35(31,32)5-2)28-23(16-9-11-18(26)12-10-16)24(17-7-6-8-19(27)13-17)34-21(25(28)30)14-22(29)33-3/h5-13,20-21,23-24H,2,4,14-15H2,1,3H3
InChIKeyLPPJBYFWSKYDLS-UHFFFAOYSA-N
XLogP4.90
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 123161026
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 86730792
methyl 2-[(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 86730794
methyl 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 90347773
methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate
CID 90342692
methyl 2-[(5R,6R)-4-(1-benzylsulfanylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate
CID 90342693
2-[(2R,5R,6R)-4-[(2S)-1-[(2S)-butan-2-yl]sulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490857
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2,2-dimethylpropylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490796
[(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid
CID 90341970
N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide
CID 123287824
2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 78105638
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate?
The IUPAC name of methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate (CID 123747226) is methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate is C=CS(=O)(=O)CC(CC)N1C(=O)C(CC(=O)OC)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate?
The InChIKey is LPPJBYFWSKYDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO6S/c1-4-20(15-35(31,32)5-2)28-23(16-9-11-18(26)12-10-16)24(17-7-6-8-19(27)13-17)34-21(25(28)30)14-22(29)33-3/h5-13,20-21,23-24H,2,4,14-15H2,1,3H3.
What are the key properties of methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate?
methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate has a molecular weight of 540.47 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 123747226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).