[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

C20H21N3O6S — CID 2126895

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C20H21N3O6S/c1-2-21-20(26)22-18(24)14-29-19(25)16-9-6-10-17(13-16)23-30(27,28)12-11-15-7-4-3-5-8-15/h3-13,23H,2,14H2,1H3,(H2,21,22,24,26)/b12-11+
InChIKeyKHBGTTOYZDJXGK-VAWYXSNFSA-N
MW431.47 g/mol
LogP2.10
Rot. Bonds8

About [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (PubChem CID 2126895) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
PubChem CID2126895
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C20H21N3O6S/c1-2-21-20(26)22-18(24)14-29-19(25)16-9-6-10-17(13-16)23-30(27,28)12-11-15-7-4-3-5-8-15/h3-13,23H,2,14H2,1H3,(H2,21,22,24,26)/b12-11+
InChIKeyKHBGTTOYZDJXGK-VAWYXSNFSA-N
XLogP2.10
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (CID 2126895) is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The InChIKey is KHBGTTOYZDJXGK-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-2-21-20(26)22-18(24)14-29-19(25)16-9-6-10-17(13-16)23-30(27,28)12-11-15-7-4-3-5-8-15/h3-13,23H,2,14H2,1H3,(H2,21,22,24,26)/b12-11+.
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate has a molecular weight of 431.47 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is sourced from PubChem (CID 2126895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).