methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate

C21H25FN2O6S — CID 55995317

IUPACmethyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O6S/c1-13(2)24-31(27,28)19-11-15(7-10-18(19)29-3)21(26)23-17(12-20(25)30-4)14-5-8-16(22)9-6-14/h5-11,13,17,24H,12H2,1-4H3,(H,23,26)
InChIKeyJFSOKNUGMRQCAN-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.56
Rot. Bonds9

About methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate

methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate (PubChem CID 55995317) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
PubChem CID55995317
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O6S/c1-13(2)24-31(27,28)19-11-15(7-10-18(19)29-3)21(26)23-17(12-20(25)30-4)14-5-8-16(22)9-6-14/h5-11,13,17,24H,12H2,1-4H3,(H,23,26)
InChIKeyJFSOKNUGMRQCAN-UHFFFAOYSA-N
XLogP2.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55994145
4-methoxy-N-(1-phenylbutyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 46655114
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 28557637
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 52908538
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 60555111
methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25040131
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
4-methoxy-3-(propan-2-ylsulfamoyl)-N-prop-2-ynylbenzamide
CID 39736994
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate (CID 55995317) is methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The InChIKey is JFSOKNUGMRQCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-13(2)24-31(27,28)19-11-15(7-10-18(19)29-3)21(26)23-17(12-20(25)30-4)14-5-8-16(22)9-6-14/h5-11,13,17,24H,12H2,1-4H3,(H,23,26).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate has a molecular weight of 452.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate is sourced from PubChem (CID 55995317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).