methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate

C18H18ClNO5S — CID 17440071

IUPACmethyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO5S/c1-25-17(21)11-16(14-5-3-4-6-15(14)19)20-18(22)12-7-9-13(10-8-12)26(2,23)24/h3-10,16H,11H2,1-2H3,(H,20,22)
InChIKeyJAEBVFCSFWJMPG-UHFFFAOYSA-N
MW395.86 g/mol
LogP2.78
Rot. Bonds6

About methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate

methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate (PubChem CID 17440071) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
PubChem CID17440071
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO5S/c1-25-17(21)11-16(14-5-3-4-6-15(14)19)20-18(22)12-7-9-13(10-8-12)26(2,23)24/h3-10,16H,11H2,1-2H3,(H,20,22)
InChIKeyJAEBVFCSFWJMPG-UHFFFAOYSA-N
XLogP2.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate
CID 55439945
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
ethyl (3R)-3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 7045197
methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55821714
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
ethyl 3-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]propanoate
CID 3500654
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate (CID 17440071) is methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate is COC(=O)CC(NC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate?
The InChIKey is JAEBVFCSFWJMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-25-17(21)11-16(14-5-3-4-6-15(14)19)20-18(22)12-7-9-13(10-8-12)26(2,23)24/h3-10,16H,11H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate has a molecular weight of 395.86 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate is sourced from PubChem (CID 17440071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).