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

C17H16N2O5S — CID 2127405

IUPAC(2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESNC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C17H16N2O5S/c18-16(20)12-24-17(21)14-7-4-8-15(11-14)19-25(22,23)10-9-13-5-2-1-3-6-13/h1-11,19H,12H2,(H2,18,20)/b10-9+
InChIKeyDRLDIUOETCLBKX-MDZDMXLPSA-N
MW360.39 g/mol
LogP1.74
Rot. Bonds7

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

(2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (PubChem CID 2127405) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
PubChem CID2127405
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESNC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C17H16N2O5S/c18-16(20)12-24-17(21)14-7-4-8-15(11-14)19-25(22,23)10-9-13-5-2-1-3-6-13/h1-11,19H,12H2,(H2,18,20)/b10-9+
InChIKeyDRLDIUOETCLBKX-MDZDMXLPSA-N
XLogP1.74
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tricaine Methanesulfonate
CID 261501
Methyl 3-methanesulfonamidobenzoate
CID 2806372
Methyl 3-(4-methylbenzenesulfonamido)benzoate
CID 1159052
Metacaine
CID 13454
[2-Oxo-2-(pentan-2-ylamino)ethyl] 3-(methanesulfonamido)benzoate
CID 3952899
Ethyl 3-[(benzylsulfonyl)amino]benzoate
CID 670317
3-(2-Phenylethenesulfonamido)benzoic acid
CID 765694
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2085343
3-(Methanesulfonamido)benzoic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] ester
CID 2998821
(2-Benzamido-2-oxoethyl) 3-acetamidobenzoate
CID 7418253
Methyl 2-[(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonylamino]benzoate
CID 11603075
2-[(Ethylcarbamoyl)amino]-2-oxoethyl 3-(2-phenylethenesulfonamido)benzoate
CID 2126895

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (CID 2127405) is (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The InChIKey is DRLDIUOETCLBKX-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16N2O5S/c18-16(20)12-24-17(21)14-7-4-8-15(11-14)19-25(22,23)10-9-13-5-2-1-3-6-13/h1-11,19H,12H2,(H2,18,20)/b10-9+.
What are the key properties of (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
(2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate has a molecular weight of 360.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is sourced from PubChem (CID 2127405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).