methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate

C21H24ClFN2O5S — CID 55994276

IUPACmethyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C21H24ClFN2O5S/c1-13(2)25(3)31(28,29)16-9-10-18(22)17(11-16)21(27)24-19(12-20(26)30-4)14-5-7-15(23)8-6-14/h5-11,13,19H,12H2,1-4H3,(H,24,27)
InChIKeyPYBWRNVSVLLCCT-UHFFFAOYSA-N
MW470.95 g/mol
LogP3.54
Rot. Bonds8

About methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate

methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55994276) has the molecular formula C21H24ClFN2O5S and a molecular weight of 470.95 g/mol. Its IUPAC name is methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55994276
Molecular FormulaC21H24ClFN2O5S
Molecular Weight470.95 g/mol
Exact Mass470.11
IUPAC Namemethyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C21H24ClFN2O5S/c1-13(2)25(3)31(28,29)16-9-10-18(22)17(11-16)21(27)24-19(12-20(26)30-4)14-5-7-15(23)8-6-14/h5-11,13,19H,12H2,1-4H3,(H,24,27)
InChIKeyPYBWRNVSVLLCCT-UHFFFAOYSA-N
XLogP3.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate 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 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439490
2-chloro-N-(3-methyl-1-phenylbutyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55371507
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
2-chloro-N-[(1S)-3-hydroxy-1-phenylpropyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 97017563
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]propanoate
CID 55490451
methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate
CID 46798864
2-chloro-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 46448530
methyl 3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46603309
2-chloro-N-(3,5-dimethoxyphenyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55345679
2-chloro-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55747175
methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55439607
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate (CID 55994276) is methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is PYBWRNVSVLLCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O5S/c1-13(2)25(3)31(28,29)16-9-10-18(22)17(11-16)21(27)24-19(12-20(26)30-4)14-5-7-15(23)8-6-14/h5-11,13,19H,12H2,1-4H3,(H,24,27).
What are the key properties of methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 470.95 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55994276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).