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

C18H17N3O6S — CID 2113711

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C18H17N3O6S/c19-18(24)20-16(22)12-27-17(23)14-7-4-8-15(11-14)21-28(25,26)10-9-13-5-2-1-3-6-13/h1-11,21H,12H2,(H3,19,20,22,24)/b10-9+
InChIKeyCPJMTUWDOHXMML-MDZDMXLPSA-N
MW403.42 g/mol
LogP1.45
Rot. Bonds7

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

[2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (PubChem CID 2113711) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
PubChem CID2113711
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C18H17N3O6S/c19-18(24)20-16(22)12-27-17(23)14-7-4-8-15(11-14)21-28(25,26)10-9-13-5-2-1-3-6-13/h1-11,21H,12H2,(H3,19,20,22,24)/b10-9+
InChIKeyCPJMTUWDOHXMML-MDZDMXLPSA-N
XLogP1.45
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (CID 2113711) is [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The InChIKey is CPJMTUWDOHXMML-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H17N3O6S/c19-18(24)20-16(22)12-27-17(23)14-7-4-8-15(11-14)21-28(25,26)10-9-13-5-2-1-3-6-13/h1-11,21H,12H2,(H3,19,20,22,24)/b10-9+.
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
[2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate has a molecular weight of 403.42 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is sourced from PubChem (CID 2113711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).