tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate

C23H23NO4S — CID 66646173

IUPACtert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C23H23NO4S/c1-23(2,3)28-22(25)14-9-18-15-16-24(17-18)29(26,27)21-12-10-20(11-13-21)19-7-5-4-6-8-19/h4-17H,1-3H3
InChIKeyUILGPHUYYOGWOO-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate

tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate (PubChem CID 66646173) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
PubChem CID66646173
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Nametert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C23H23NO4S/c1-23(2,3)28-22(25)14-9-18-15-16-24(17-18)29(26,27)21-12-10-20(11-13-21)19-7-5-4-6-8-19/h4-17H,1-3H3
InChIKeyUILGPHUYYOGWOO-UHFFFAOYSA-N
XLogP4.75
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.75
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 tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate (CID 66646173) is tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate?
The InChIKey is UILGPHUYYOGWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-23(2,3)28-22(25)14-9-18-15-16-24(17-18)29(26,27)21-12-10-20(11-13-21)19-7-5-4-6-8-19/h4-17H,1-3H3.
What are the key properties of tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate?
tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate has a molecular weight of 409.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 66646173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).