[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C19H24F3N3O6S — CID 4009574

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H24F3N3O6S/c20-19(21,22)13-5-4-8-15(11-13)32(29,30)23-10-9-17(27)31-12-16(26)25-18(28)24-14-6-2-1-3-7-14/h4-5,8,11,14,23H,1-3,6-7,9-10,12H2,(H2,24,25,26,28)
InChIKeyQDAGNACZDQHHNK-UHFFFAOYSA-N
MW479.48 g/mol
LogP2.08
Rot. Bonds8

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 4009574) has the molecular formula C19H24F3N3O6S and a molecular weight of 479.48 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID4009574
Molecular FormulaC19H24F3N3O6S
Molecular Weight479.48 g/mol
Exact Mass479.13
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H24F3N3O6S/c20-19(21,22)13-5-4-8-15(11-13)32(29,30)23-10-9-17(27)31-12-16(26)25-18(28)24-14-6-2-1-3-7-14/h4-5,8,11,14,23H,1-3,6-7,9-10,12H2,(H2,24,25,26,28)
InChIKeyQDAGNACZDQHHNK-UHFFFAOYSA-N
XLogP2.08
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 4009574) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is QDAGNACZDQHHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O6S/c20-19(21,22)13-5-4-8-15(11-13)32(29,30)23-10-9-17(27)31-12-16(26)25-18(28)24-14-6-2-1-3-7-14/h4-5,8,11,14,23H,1-3,6-7,9-10,12H2,(H2,24,25,26,28).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 479.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 4009574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).