N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid

C8H17N2O6S2- — CID 91022274

IUPACN-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid
SMILESCNC(=O)/C=C\C(=O)O.CS(C)([O-])NS(C)(=O)=O
InChIInChI=1S/C5H7NO3.C3H11NO3S2/c1-6-4(7)2-3-5(8)9;1-8(2,5)4-9(3,6)7/h2-3H,1H3,(H,6,7)(H,8,9);4-5H,1-3H3/p-1/b3-2-;
InChIKeyWFJOHILSHHSHTA-OLGQORCHSA-M
MW301.37 g/mol
LogP-0.98
Rot. Bonds4

About N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid

N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid (PubChem CID 91022274) has the molecular formula C8H17N2O6S2- and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound NameN-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid
PubChem CID91022274
Molecular FormulaC8H17N2O6S2-
Molecular Weight301.37 g/mol
Exact Mass301.05
IUPAC NameN-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid
SMILESCNC(=O)/C=C\C(=O)O.CS(C)([O-])NS(C)(=O)=O
InChIInChI=1S/C5H7NO3.C3H11NO3S2/c1-6-4(7)2-3-5(8)9;1-8(2,5)4-9(3,6)7/h2-3H,1H3,(H,6,7)(H,8,9);4-5H,1-3H3/p-1/b3-2-;
InChIKeyWFJOHILSHHSHTA-OLGQORCHSA-M
XLogP-0.98
TPSA135.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dimethylbut-2-enediamide
CID 54344026
4-(methylamino)-4-oxobut-2-enoate
CID 6992861
dipotassium;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid;sulfonatooxy sulfate
CID 174816978
(Z)-but-2-enedioic acid;methanesulfonic acid;phosphoric acid;hydrochloride
CID 157270129
(Z)-4-(ethylsulfonylamino)-4-oxobut-2-enoic acid
CID 138490263
(2Z,4Z)-N,N'-dimethylhexa-2,4-dienediamide
CID 102438921
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
4-(methylamino)-4-oxobut-2-enoyl chloride
CID 91428826
(E)-4-[[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 43529042
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid
CID 5478306
(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 82238994

Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid?
The IUPAC name of N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid (CID 91022274) is N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid is CNC(=O)/C=C\C(=O)O.CS(C)([O-])NS(C)(=O)=O.
What is the InChIKey of N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid?
The InChIKey is WFJOHILSHHSHTA-OLGQORCHSA-M. The full InChI is InChI=1S/C5H7NO3.C3H11NO3S2/c1-6-4(7)2-3-5(8)9;1-8(2,5)4-9(3,6)7/h2-3H,1H3,(H,6,7)(H,8,9);4-5H,1-3H3/p-1/b3-2-;.
What are the key properties of N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid?
N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid has a molecular weight of 301.37 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(oxido)-λ4-sulfanyl]methanesulfonamide;(Z)-4-(methylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 91022274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).