4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid

C16H18N2O5S — CID 4778328

IUPAC4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-11-18(12-4-2)24(22,23)14-7-5-13(6-8-14)17-15(19)9-10-16(20)21/h3-10H,1-2,11-12H2,(H,17,19)(H,20,21)
InChIKeyLNQSVXGFPWSAKY-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.63
Rot. Bonds9

About 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid

4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 4778328) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
PubChem CID4778328
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-11-18(12-4-2)24(22,23)14-7-5-13(6-8-14)17-15(19)9-10-16(20)21/h3-10H,1-2,11-12H2,(H,17,19)(H,20,21)
InChIKeyLNQSVXGFPWSAKY-UHFFFAOYSA-N
XLogP1.63
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[4-[bis(prop-2-enyl)sulfamoyl]phenyl]nonanediamide
CID 4924122
(E)-N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1226881
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
(E)-N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227080
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
(Z)-4-[4-[hydroxy(trifluoromethylsulfonyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 162609504
N-[4-[benzyl(prop-2-enyl)sulfamoyl]phenyl]acetamide
CID 7919284
ethyl 3-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097504
2-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]acetic acid
CID 43440466
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4778448
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid
CID 927105

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid (CID 4778328) is 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is LNQSVXGFPWSAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-11-18(12-4-2)24(22,23)14-7-5-13(6-8-14)17-15(19)9-10-16(20)21/h3-10H,1-2,11-12H2,(H,17,19)(H,20,21).
What are the key properties of 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid?
4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 4778328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).