(E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid

C10H18N2O8S2 — CID 126482856

IUPAC(E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid
SMILESCS(=O)(=O)NCC/C(C(=O)O)=C(/CCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H18N2O8S2/c1-21(17,18)11-5-3-7(9(13)14)8(10(15)16)4-6-12-22(2,19)20/h11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b8-7+
InChIKeyZBLUWRZBCLNPJU-BQYQJAHWSA-N
MW358.39 g/mol
LogP-1.67
Rot. Bonds10

About (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid

(E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid (PubChem CID 126482856) has the molecular formula C10H18N2O8S2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid
PubChem CID126482856
Molecular FormulaC10H18N2O8S2
Molecular Weight358.39 g/mol
Exact Mass358.05
IUPAC Name(E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid
SMILESCS(=O)(=O)NCC/C(C(=O)O)=C(/CCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H18N2O8S2/c1-21(17,18)11-5-3-7(9(13)14)8(10(15)16)4-6-12-22(2,19)20/h11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b8-7+
InChIKeyZBLUWRZBCLNPJU-BQYQJAHWSA-N
XLogP-1.67
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)methanesulfonamide
CID 11389425
4-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336425
2-[3-(methanesulfonamido)propanoylamino]butanedioic acid
CID 20769672
3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid
CID 62230209
N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 47028347
2-[4-(methanesulfonamido)butylamino]acetic acid
CID 169025259
4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid
CID 126482920
N-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 94809178
N-(2-aminoethyl)methanesulfonamide
CID 158725113
N-(2-aminoethyl)methanesulfonamide;hydrochloride
CID 22609809
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid?
The IUPAC name of (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid (CID 126482856) is (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid?
The canonical SMILES for (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid is CS(=O)(=O)NCC/C(C(=O)O)=C(/CCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid?
The InChIKey is ZBLUWRZBCLNPJU-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18N2O8S2/c1-21(17,18)11-5-3-7(9(13)14)8(10(15)16)4-6-12-22(2,19)20/h11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b8-7+.
What are the key properties of (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid?
(E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid has a molecular weight of 358.39 g/mol, XLogP of -1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[2-(methanesulfonamido)ethyl]but-2-enedioic acid is sourced from PubChem (CID 126482856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).