1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene

C11H9F3N2O8S2 — CID 163966519

IUPAC1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)[NH+]([O-])S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O8S2/c12-11(13,14)26(23,24)16(20)25(21,22)8-3-1-7(2-4-8)15-9(17)5-6-10(18)19/h1-6,16H,(H,15,17)(H,18,19)/b6-5-
InChIKeySMGPMGCGSNJDSZ-WAYWQWQTSA-N
MW418.33 g/mol
LogP-0.81
Rot. Bonds6

About 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene

1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene (PubChem CID 163966519) has the molecular formula C11H9F3N2O8S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene.

Molecular Properties

Compound Name1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene
PubChem CID163966519
Molecular FormulaC11H9F3N2O8S2
Molecular Weight418.33 g/mol
Exact Mass417.98
IUPAC Name1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)[NH+]([O-])S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O8S2/c12-11(13,14)26(23,24)16(20)25(21,22)8-3-1-7(2-4-8)15-9(17)5-6-10(18)19/h1-6,16H,(H,15,17)(H,18,19)/b6-5-
InChIKeySMGPMGCGSNJDSZ-WAYWQWQTSA-N
XLogP-0.81
TPSA162.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
(Z)-4-[4-[hydroxy(trifluoromethylsulfonyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 162609504
4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid
CID 927105
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 4778328
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-(4-morpholin-4-ylsulfonylanilino)-4-oxobut-2-enoic acid
CID 2144801

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene?
The IUPAC name of 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene (CID 163966519) is 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene.
What is the SMILES notation for 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene?
The canonical SMILES for 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene is O=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)[NH+]([O-])S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene?
The InChIKey is SMGPMGCGSNJDSZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H9F3N2O8S2/c12-11(13,14)26(23,24)16(20)25(21,22)8-3-1-7(2-4-8)15-9(17)5-6-10(18)19/h1-6,16H,(H,15,17)(H,18,19)/b6-5-.
What are the key properties of 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene?
1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene has a molecular weight of 418.33 g/mol, XLogP of -0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylbenzene is sourced from PubChem (CID 163966519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).