ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate

C16H15N3O4S — CID 3532475

IUPACethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15N3O4S/c1-2-23-16(20)12(11-17)10-14-4-3-9-19(14)13-5-7-15(8-6-13)24(18,21)22/h3-10H,2H2,1H3,(H2,18,21,22)
InChIKeyMVDRCOSACKLWLH-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate

ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate (PubChem CID 3532475) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate
PubChem CID3532475
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Nameethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15N3O4S/c1-2-23-16(20)12(11-17)10-14-4-3-9-19(14)13-5-7-15(8-6-13)24(18,21)22/h3-10H,2H2,1H3,(H2,18,21,22)
InChIKeyMVDRCOSACKLWLH-UHFFFAOYSA-N
XLogP1.59
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
4-[2-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]pyrrol-1-yl]benzenesulfonamide;hydrochloride
CID 163326791
ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
CID 6266416
4-[2-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzenesulfonamide
CID 39345815
(Z)-2-cyano-3-[1-(4-iodophenyl)pyrrol-2-yl]-N-methylprop-2-enamide
CID 7240384
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
CID 5400987
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3816290
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate (CID 3532475) is ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate?
The InChIKey is MVDRCOSACKLWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-23-16(20)12(11-17)10-14-4-3-9-19(14)13-5-7-15(8-6-13)24(18,21)22/h3-10H,2H2,1H3,(H2,18,21,22).
What are the key properties of ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate?
ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate has a molecular weight of 345.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[1-(4-sulfamoylphenyl)pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 3532475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).