methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C18H18F3NO5S — CID 2829556

IUPACmethyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F3NO5S/c1-3-22(28(25,26)15-7-5-4-6-8-15)14-11-9-13(10-12-14)17(24,16(23)27-2)18(19,20)21/h4-12,24H,3H2,1-2H3
InChIKeyOEESGKMREZFWLR-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2829556) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2829556
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Namemethyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F3NO5S/c1-3-22(28(25,26)15-7-5-4-6-8-15)14-11-9-13(10-12-14)17(24,16(23)27-2)18(19,20)21/h4-12,24H,3H2,1-2H3
InChIKeyOEESGKMREZFWLR-UHFFFAOYSA-N
XLogP2.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45281207
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3331167
tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 45489635
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45489655
N-[4-(1,1,2,3,3,3-hexafluoro-2-hydroxypropyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 87929763
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
N-[4-(2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 127029953
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-nitrobenzenesulfonamide
CID 86686467
N-ethoxy-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 17481468
methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2831975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2829556) is methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is OEESGKMREZFWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-3-22(28(25,26)15-7-5-4-6-8-15)14-11-9-13(10-12-14)17(24,16(23)27-2)18(19,20)21/h4-12,24H,3H2,1-2H3.
What are the key properties of methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 417.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2829556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).