[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate

C19H18ClF3N2O6S — CID 55468603

IUPAC[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H18ClF3N2O6S/c20-14-5-3-6-15(10-14)32(28,29)25-9-8-18(27)30-12-17(26)24-11-13-4-1-2-7-16(13)31-19(21,22)23/h1-7,10,25H,8-9,11-12H2,(H,24,26)
InChIKeyDDZKEPPIAHRSIY-UHFFFAOYSA-N
MW494.88 g/mol
LogP2.77
Rot. Bonds10

About [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate

[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 55468603) has the molecular formula C19H18ClF3N2O6S and a molecular weight of 494.88 g/mol. Its IUPAC name is [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID55468603
Molecular FormulaC19H18ClF3N2O6S
Molecular Weight494.88 g/mol
Exact Mass494.05
IUPAC Name[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H18ClF3N2O6S/c20-14-5-3-6-15(10-14)32(28,29)25-9-8-18(27)30-12-17(26)24-11-13-4-1-2-7-16(13)31-19(21,22)23/h1-7,10,25H,8-9,11-12H2,(H,24,26)
InChIKeyDDZKEPPIAHRSIY-UHFFFAOYSA-N
XLogP2.77
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.88
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280
[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4781337
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 5-chloro-2-methoxybenzoate
CID 55465016
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55489042
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55465175
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035639
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035867
N-[(2-chlorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 26692097
3-(methylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34553753
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035928
3-(4-sulfamoylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34554888
3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3859291

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate (CID 55468603) is [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate is O=C(COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is DDZKEPPIAHRSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O6S/c20-14-5-3-6-15(10-14)32(28,29)25-9-8-18(27)30-12-17(26)24-11-13-4-1-2-7-16(13)31-19(21,22)23/h1-7,10,25H,8-9,11-12H2,(H,24,26).
What are the key properties of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 494.88 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55468603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).