ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate

C16H17NO5S — CID 87479038

IUPACethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate
SMILESC#CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H17NO5S/c1-3-8-14(16(19)22-4-2)15(18)17-23(20,21)12-11-13-9-6-5-7-10-13/h1,5-7,9-12,14H,4,8H2,2H3,(H,17,18)/b12-11+
InChIKeyDKKRFGBKKZWSKA-VAWYXSNFSA-N
MW335.38 g/mol
LogP1.31
Rot. Bonds7

About ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate

ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate (PubChem CID 87479038) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate
PubChem CID87479038
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Nameethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate
SMILESC#CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H17NO5S/c1-3-8-14(16(19)22-4-2)15(18)17-23(20,21)12-11-13-9-6-5-7-10-13/h1,5-7,9-12,14H,4,8H2,2H3,(H,17,18)/b12-11+
InChIKeyDKKRFGBKKZWSKA-VAWYXSNFSA-N
XLogP1.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 68506287
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
CID 68505367
methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
CID 54315961
propyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522147
N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506045
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate?
The IUPAC name of ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate (CID 87479038) is ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate.
What is the SMILES notation for ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate?
The canonical SMILES for ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate is C#CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate?
The InChIKey is DKKRFGBKKZWSKA-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-3-8-14(16(19)22-4-2)15(18)17-23(20,21)12-11-13-9-6-5-7-10-13/h1,5-7,9-12,14H,4,8H2,2H3,(H,17,18)/b12-11+.
What are the key properties of ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate?
ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate has a molecular weight of 335.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate is sourced from PubChem (CID 87479038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).