[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

C19H19F2N3O6S — CID 2114994

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H19F2N3O6S/c1-2-8-22-19(27)23-17(25)11-30-18(26)12-4-3-5-13(9-12)24-31(28,29)14-6-7-15(20)16(21)10-14/h3-7,9-10,24H,2,8,11H2,1H3,(H2,22,23,25,27)
InChIKeyRNXVKBAIHXCVRE-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.16
Rot. Bonds8

About [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 2114994) has the molecular formula C19H19F2N3O6S and a molecular weight of 455.44 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID2114994
Molecular FormulaC19H19F2N3O6S
Molecular Weight455.44 g/mol
Exact Mass455.10
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H19F2N3O6S/c1-2-8-22-19(27)23-17(25)11-30-18(26)12-4-3-5-13(9-12)24-31(28,29)14-6-7-15(20)16(21)10-14/h3-7,9-10,24H,2,8,11H2,1H3,(H2,22,23,25,27)
InChIKeyRNXVKBAIHXCVRE-UHFFFAOYSA-N
XLogP2.16
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 2114994) is [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is CCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is RNXVKBAIHXCVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O6S/c1-2-8-22-19(27)23-17(25)11-30-18(26)12-4-3-5-13(9-12)24-31(28,29)14-6-7-15(20)16(21)10-14/h3-7,9-10,24H,2,8,11H2,1H3,(H2,22,23,25,27).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 455.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2114994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).