methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate

C12H13NO5S — CID 43623308

IUPACmethyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO5S/c1-18-12(15)9-13-11(14)7-8-19(16,17)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14)/b8-7+
InChIKeyZHXDWYIREMDEHA-BQYQJAHWSA-N
MW283.31 g/mol
LogP0.26
Rot. Bonds5

About methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate

methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate (PubChem CID 43623308) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
PubChem CID43623308
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO5S/c1-18-12(15)9-13-11(14)7-8-19(16,17)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14)/b8-7+
InChIKeyZHXDWYIREMDEHA-BQYQJAHWSA-N
XLogP0.26
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[2-(benzenesulfonyl)ethylamino]acetate
CID 44377457
2-(2-fluorophenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 93895142
2-(2,5-difluorophenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 94027341
2-(2,4-difluorophenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 94027588
2-(3,4-difluorophenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 94151193
2-Acetamido-3-(4-fluorophenyl)sulfonylpropanoic acid
CID 18512736
Methyl 2-acetamido-3-(4-fluorophenyl)sulfonylpropanoate
CID 21130586
n-Acetyl-3-[(4-fluorophenyl)sulfonyl]alanine
CID 70016103
N-Acetyl-3-[(4-fluorophenyl)sulfonyl]alanine, Metyl Ester
CID 131723933
ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate
CID 11070387
Ethyl 2-[4-(benzenesulfinyl)butanoylamino]acetate
CID 13977389
[2-(2-Methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate (CID 43623308) is methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate is COC(=O)CNC(=O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate?
The InChIKey is ZHXDWYIREMDEHA-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-18-12(15)9-13-11(14)7-8-19(16,17)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14)/b8-7+.
What are the key properties of methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate?
methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate has a molecular weight of 283.31 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 43623308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).