[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate

C17H21F2N3O6S — CID 3951571

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1c(F)cccc1F)NC(=O)NC1CCCCC1
InChIInChI=1S/C17H21F2N3O6S/c18-12-7-4-8-13(19)16(12)29(26,27)20-9-15(24)28-10-14(23)22-17(25)21-11-5-2-1-3-6-11/h4,7-8,11,20H,1-3,5-6,9-10H2,(H2,21,22,23,25)
InChIKeyOXRJPABTKSJPND-UHFFFAOYSA-N
MW433.43 g/mol
LogP0.94
Rot. Bonds7

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate (PubChem CID 3951571) has the molecular formula C17H21F2N3O6S and a molecular weight of 433.43 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate
PubChem CID3951571
Molecular FormulaC17H21F2N3O6S
Molecular Weight433.43 g/mol
Exact Mass433.11
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1c(F)cccc1F)NC(=O)NC1CCCCC1
InChIInChI=1S/C17H21F2N3O6S/c18-12-7-4-8-13(19)16(12)29(26,27)20-9-15(24)28-10-14(23)22-17(25)21-11-5-2-1-3-6-11/h4,7-8,11,20H,1-3,5-6,9-10H2,(H2,21,22,23,25)
InChIKeyOXRJPABTKSJPND-UHFFFAOYSA-N
XLogP0.94
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 50.94
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] 2-[(2,6-difluorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate (CID 3951571) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)c1c(F)cccc1F)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate?
The InChIKey is OXRJPABTKSJPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O6S/c18-12-7-4-8-13(19)16(12)29(26,27)20-9-15(24)28-10-14(23)22-17(25)21-11-5-2-1-3-6-11/h4,7-8,11,20H,1-3,5-6,9-10H2,(H2,21,22,23,25).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate has a molecular weight of 433.43 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 3951571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).