methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate

C16H13F4NO4S — CID 94651707

IUPACmethyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(F)cc1
InChIInChI=1S/C16H13F4NO4S/c1-25-14(22)8-12(9-2-4-10(17)5-3-9)21-26(23,24)13-7-6-11(18)15(19)16(13)20/h2-7,12,21H,8H2,1H3/t12-/m1/s1
InChIKeyCEBVIHKIIZLCQF-GFCCVEGCSA-N
MW391.34 g/mol
LogP2.83
Rot. Bonds6

About methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate

methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate (PubChem CID 94651707) has the molecular formula C16H13F4NO4S and a molecular weight of 391.34 g/mol. Its IUPAC name is methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate
PubChem CID94651707
Molecular FormulaC16H13F4NO4S
Molecular Weight391.34 g/mol
Exact Mass391.05
IUPAC Namemethyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(F)cc1
InChIInChI=1S/C16H13F4NO4S/c1-25-14(22)8-12(9-2-4-10(17)5-3-9)21-26(23,24)13-7-6-11(18)15(19)16(13)20/h2-7,12,21H,8H2,1H3/t12-/m1/s1
InChIKeyCEBVIHKIIZLCQF-GFCCVEGCSA-N
XLogP2.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
CID 166446318
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25040131
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55995317
2,3,4-trifluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502170
N-[1-(4-butan-2-ylphenyl)propyl]-2,5-difluorobenzenesulfonamide
CID 22201214
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
methyl 3-(2,3,4-trifluorophenyl)butanoate
CID 171372839
N-[1-(3,4-difluorophenyl)ethyl]-2,3,4-trifluorobenzenesulfonamide
CID 78686890
(2S)-N-ethyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanamide
CID 8802570

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate (CID 94651707) is methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate is COC(=O)C[C@@H](NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(F)cc1.
What is the InChIKey of methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The InChIKey is CEBVIHKIIZLCQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H13F4NO4S/c1-25-14(22)8-12(9-2-4-10(17)5-3-9)21-26(23,24)13-7-6-11(18)15(19)16(13)20/h2-7,12,21H,8H2,1H3/t12-/m1/s1.
What are the key properties of methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate has a molecular weight of 391.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 94651707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).