methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate

C18H20FNO6S — CID 40917742

IUPACmethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H20FNO6S/c1-24-16-9-4-12(10-17(16)25-2)15(11-18(21)26-3)20-27(22,23)14-7-5-13(19)6-8-14/h4-10,15,20H,11H2,1-3H3/t15-/m0/s1
InChIKeyXFCYYIMVBYOVDI-HNNXBMFYSA-N
MW397.42 g/mol
LogP2.43
Rot. Bonds8

About methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 40917742) has the molecular formula C18H20FNO6S and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
PubChem CID40917742
Molecular FormulaC18H20FNO6S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H20FNO6S/c1-24-16-9-4-12(10-17(16)25-2)15(11-18(21)26-3)20-27(22,23)14-7-5-13(19)6-8-14/h4-10,15,20H,11H2,1-3H3/t15-/m0/s1
InChIKeyXFCYYIMVBYOVDI-HNNXBMFYSA-N
XLogP2.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
(3R)-3-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 9119766
methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate
CID 94651707
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
CID 46597144
methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
CID 166446318
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid
CID 3655460
methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55995317
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25040131

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate (CID 40917742) is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate is COC(=O)C[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is XFCYYIMVBYOVDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FNO6S/c1-24-16-9-4-12(10-17(16)25-2)15(11-18(21)26-3)20-27(22,23)14-7-5-13(19)6-8-14/h4-10,15,20H,11H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate?
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 397.42 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 40917742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).