methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate

C19H21FN2O5S — CID 55994917

IUPACmethyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-22(2)28(25,26)16-10-6-14(7-11-16)19(24)21-17(12-18(23)27-3)13-4-8-15(20)9-5-13/h4-11,17H,12H2,1-3H3,(H,21,24)
InChIKeyFACIBPSHAIUQIY-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.11
Rot. Bonds7

About methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate

methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55994917) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55994917
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Namemethyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-22(2)28(25,26)16-10-6-14(7-11-16)19(24)21-17(12-18(23)27-3)13-4-8-15(20)9-5-13/h4-11,17H,12H2,1-3H3,(H,21,24)
InChIKeyFACIBPSHAIUQIY-UHFFFAOYSA-N
XLogP2.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55439607
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994276
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]propanoate
CID 55490451
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055
N-[2-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 55948510
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 9426583
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-(dimethylsulfamoyl)benzamide
CID 8936839
methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645
methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55995317

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate (CID 55994917) is methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is FACIBPSHAIUQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-22(2)28(25,26)16-10-6-14(7-11-16)19(24)21-17(12-18(23)27-3)13-4-8-15(20)9-5-13/h4-11,17H,12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 408.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55994917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).