(E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid

C7H12N2O5S — CID 43546074

IUPAC(E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)NCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C7H12N2O5S/c1-15(13,14)9-5-4-8-6(10)2-3-7(11)12/h2-3,9H,4-5H2,1H3,(H,8,10)(H,11,12)/b3-2+
InChIKeyPLWFNHBCDONHTH-NSCUHMNNSA-N
MW236.25 g/mol
LogP-1.71
Rot. Bonds6

About (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 43546074) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid
PubChem CID43546074
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name(E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)NCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C7H12N2O5S/c1-15(13,14)9-5-4-8-6(10)2-3-7(11)12/h2-3,9H,4-5H2,1H3,(H,8,10)(H,11,12)/b3-2+
InChIKeyPLWFNHBCDONHTH-NSCUHMNNSA-N
XLogP-1.71
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Methylsulfonylethylamino)-4-oxobut-2-enoic acid
CID 76883987
4-Oxo-4-(2-sulfoethylamino)but-2-enoic acid
CID 85828835
N-[dimethyl(oxido)-lambda4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid
CID 91022274
(Z)-4-oxo-4-(2-sulfoethylamino)but-2-enoic acid
CID 138502442
(E)-4-(ethylamino)-4-oxo-2-sulfobut-2-enoic acid
CID 141748163
(Z)-4-oxo-4-(1-sulfoethylamino)but-2-enoic acid
CID 175058867
CID 175996338
CID 175996338
(E)-4-(2-acetamidoethylamino)-4-oxobut-2-enoic acid
CID 43402205
(E)-4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 43546284
(E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid
CID 43552030
(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid
CID 54903149
(E)-4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
CID 60920127

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid (CID 43546074) is (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid is CS(=O)(=O)NCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is PLWFNHBCDONHTH-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-15(13,14)9-5-4-8-6(10)2-3-7(11)12/h2-3,9H,4-5H2,1H3,(H,8,10)(H,11,12)/b3-2+.
What are the key properties of (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 236.25 g/mol, XLogP of -1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43546074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).