[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

C20H21F2N3O6S — CID 2085343

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H21F2N3O6S/c1-20(2,3)24-19(28)23-17(26)11-31-18(27)12-5-4-6-13(9-12)25-32(29,30)14-7-8-15(21)16(22)10-14/h4-10,25H,11H2,1-3H3,(H2,23,24,26,28)
InChIKeyVCAGNWMITXERGQ-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.55
Rot. Bonds6

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 2085343) has the molecular formula C20H21F2N3O6S and a molecular weight of 469.47 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID2085343
Molecular FormulaC20H21F2N3O6S
Molecular Weight469.47 g/mol
Exact Mass469.11
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H21F2N3O6S/c1-20(2,3)24-19(28)23-17(26)11-31-18(27)12-5-4-6-13(9-12)25-32(29,30)14-7-8-15(21)16(22)10-14/h4-10,25H,11H2,1-3H3,(H2,23,24,26,28)
InChIKeyVCAGNWMITXERGQ-UHFFFAOYSA-N
XLogP2.55
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 2085343) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is VCAGNWMITXERGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O6S/c1-20(2,3)24-19(28)23-17(26)11-31-18(27)12-5-4-6-13(9-12)25-32(29,30)14-7-8-15(21)16(22)10-14/h4-10,25H,11H2,1-3H3,(H2,23,24,26,28).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 469.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2085343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).