methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate

C21H19NO4S — CID 10786089

IUPACmethyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1
InChIInChI=1S/C21H19NO4S/c1-16-8-11-19(12-9-16)27(24,25)22-14-18(10-13-21(23)26-2)20(15-22)17-6-4-3-5-7-17/h3-15H,1-2H3/b13-10+
InChIKeyBCGPDEGJPCVYSU-JLHYYAGUSA-N
MW381.45 g/mol
LogP3.89
Rot. Bonds5

About methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate

methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate (PubChem CID 10786089) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate
PubChem CID10786089
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namemethyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1
InChIInChI=1S/C21H19NO4S/c1-16-8-11-19(12-9-16)27(24,25)22-14-18(10-13-21(23)26-2)20(15-22)17-6-4-3-5-7-17/h3-15H,1-2H3/b13-10+
InChIKeyBCGPDEGJPCVYSU-JLHYYAGUSA-N
XLogP3.89
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate (CID 10786089) is methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate is COC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1.
What is the InChIKey of methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate?
The InChIKey is BCGPDEGJPCVYSU-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-16-8-11-19(12-9-16)27(24,25)22-14-18(10-13-21(23)26-2)20(15-22)17-6-4-3-5-7-17/h3-15H,1-2H3/b13-10+.
What are the key properties of methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate?
methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate has a molecular weight of 381.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(4-methylphenyl)sulfonyl-4-phenylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 10786089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).