ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate

C20H17BrN4O3S — CID 90645416

IUPACethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
SMILESCCO/C=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H17BrN4O3S/c1-2-28-13-24-20-18(11-22)19(14-3-5-15(21)6-4-14)12-25(20)16-7-9-17(10-8-16)29(23,26)27/h3-10,12-13H,2H2,1H3,(H2,23,26,27)/b24-13+
InChIKeyJHCDIJLFNUVZDR-ZMOGYAJESA-N
MW473.35 g/mol
LogP4.12
Rot. Bonds6

About ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate

ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate (PubChem CID 90645416) has the molecular formula C20H17BrN4O3S and a molecular weight of 473.35 g/mol. Its IUPAC name is ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
PubChem CID90645416
Molecular FormulaC20H17BrN4O3S
Molecular Weight473.35 g/mol
Exact Mass472.02
IUPAC Nameethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
SMILESCCO/C=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H17BrN4O3S/c1-2-28-13-24-20-18(11-22)19(14-3-5-15(21)6-4-14)12-25(20)16-7-9-17(10-8-16)29(23,26)27/h3-10,12-13H,2H2,1H3,(H2,23,26,27)/b24-13+
InChIKeyJHCDIJLFNUVZDR-ZMOGYAJESA-N
XLogP4.12
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-Amino-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 90645415
1-(4-Bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea
CID 118716500
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-iodophenyl)thiourea
CID 118716501
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
CID 118716502
4-[2-(Benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 118716504
4-[3-(4-Bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide
CID 136607460
4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417
Ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate
CID 90645422
4-[3-(4-Bromophenyl)-11,13-dimethyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
CID 90645426
4-[3-(4-Bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
CID 90645432
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea
CID 118716496
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide
CID 118716505

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate (CID 90645416) is ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate is CCO/C=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate?
The InChIKey is JHCDIJLFNUVZDR-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H17BrN4O3S/c1-2-28-13-24-20-18(11-22)19(14-3-5-15(21)6-4-14)12-25(20)16-7-9-17(10-8-16)29(23,26)27/h3-10,12-13H,2H2,1H3,(H2,23,26,27)/b24-13+.
What are the key properties of ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate?
ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate has a molecular weight of 473.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate is sourced from PubChem (CID 90645416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).