[2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C16H20ClF3N2O5S — CID 42899436

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCC(C)CNC(=O)COC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H20ClF3N2O5S/c1-9(2)7-21-14(23)8-27-15(24)10(3)22-28(25,26)11-4-5-13(17)12(6-11)16(18,19)20/h4-6,9-10,22H,7-8H2,1-3H3,(H,21,23)
InChIKeyZEONEJJQBLAVRS-UHFFFAOYSA-N
MW444.86 g/mol
LogP2.34
Rot. Bonds8

About [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

[2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 42899436) has the molecular formula C16H20ClF3N2O5S and a molecular weight of 444.86 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID42899436
Molecular FormulaC16H20ClF3N2O5S
Molecular Weight444.86 g/mol
Exact Mass444.07
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCC(C)CNC(=O)COC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H20ClF3N2O5S/c1-9(2)7-21-14(23)8-27-15(24)10(3)22-28(25,26)11-4-5-13(17)12(6-11)16(18,19)20/h4-6,9-10,22H,7-8H2,1-3H3,(H,21,23)
InChIKeyZEONEJJQBLAVRS-UHFFFAOYSA-N
XLogP2.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.86
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841863
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 3464013
4-chloro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 40811378
N-(2-aminopropyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 63733158
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 51658190
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
(2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxypropanoic acid
CID 80755920
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 16565689
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methylpropyl)propanamide
CID 109012712
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841972

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 42899436) is [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is CC(C)CNC(=O)COC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is ZEONEJJQBLAVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O5S/c1-9(2)7-21-14(23)8-27-15(24)10(3)22-28(25,26)11-4-5-13(17)12(6-11)16(18,19)20/h4-6,9-10,22H,7-8H2,1-3H3,(H,21,23).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 444.86 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 42899436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).