ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C29H27F3N4O6S — CID 87951287

IUPACethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(Cc2cccc(/C=N\N)c2)cc1-c1ccc(-c2ccccc2S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O4S.C2HF3O2/c1-2-35-27(32)25-18-31(16-20-7-5-6-19(14-20)15-30-28)17-24(25)22-12-10-21(11-13-22)23-8-3-4-9-26(23)36(29,33)34;3-2(4,5)1(6)7/h3-15,17-18H,2,16,28H2,1H3,(H2,29,33,34);(H,6,7)/b30-15-;
InChIKeyBAESJVHIZKXWHF-QGCFYLBGSA-N
MW616.62 g/mol
LogP4.62
Rot. Bonds8

About ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 87951287) has the molecular formula C29H27F3N4O6S and a molecular weight of 616.62 g/mol. Its IUPAC name is ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID87951287
Molecular FormulaC29H27F3N4O6S
Molecular Weight616.62 g/mol
Exact Mass616.16
IUPAC Nameethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(Cc2cccc(/C=N\N)c2)cc1-c1ccc(-c2ccccc2S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O4S.C2HF3O2/c1-2-35-27(32)25-18-31(16-20-7-5-6-19(14-20)15-30-28)17-24(25)22-12-10-21(11-13-22)23-8-3-4-9-26(23)36(29,33)34;3-2(4,5)1(6)7/h3-15,17-18H,2,16,28H2,1H3,(H2,29,33,34);(H,6,7)/b30-15-;
InChIKeyBAESJVHIZKXWHF-QGCFYLBGSA-N
XLogP4.62
TPSA167.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951395
ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951279
[3-[2-[(3-methanehydrazonoylphenyl)methoxymethyl]phenyl]phenyl]methylidenehydrazine;bis(2,2,2-trifluoroacetic acid)
CID 162326867
(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid
CID 159137740
ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
CID 14739378
ethyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530988
2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 87951505
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804
2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980828
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 87951287) is ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cn(Cc2cccc(/C=N\N)c2)cc1-c1ccc(-c2ccccc2S(N)(=O)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BAESJVHIZKXWHF-QGCFYLBGSA-N. The full InChI is InChI=1S/C27H26N4O4S.C2HF3O2/c1-2-35-27(32)25-18-31(16-20-7-5-6-19(14-20)15-30-28)17-24(25)22-12-10-21(11-13-22)23-8-3-4-9-26(23)36(29,33)34;3-2(4,5)1(6)7/h3-15,17-18H,2,16,28H2,1H3,(H2,29,33,34);(H,6,7)/b30-15-;.
What are the key properties of ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 616.62 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87951287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).