tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate

C19H24N2O4S — CID 66646108

IUPACtert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCN(C)c1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C19H24N2O4S/c1-19(2,3)25-18(22)11-6-15-12-13-21(14-15)26(23,24)17-9-7-16(8-10-17)20(4)5/h6-14H,1-5H3/b11-6+
InChIKeyLPKGRBWZNKUQGP-IZZDOVSWSA-N
MW376.48 g/mol
LogP3.15
Rot. Bonds5

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

tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate (PubChem CID 66646108) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
PubChem CID66646108
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Nametert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCN(C)c1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C19H24N2O4S/c1-19(2,3)25-18(22)11-6-15-12-13-21(14-15)26(23,24)17-9-7-16(8-10-17)20(4)5/h6-14H,1-5H3/b11-6+
InChIKeyLPKGRBWZNKUQGP-IZZDOVSWSA-N
XLogP3.15
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate (CID 66646108) is tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate is CN(C)c1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate?
The InChIKey is LPKGRBWZNKUQGP-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-19(2,3)25-18(22)11-6-15-12-13-21(14-15)26(23,24)17-9-7-16(8-10-17)20(4)5/h6-14H,1-5H3/b11-6+.
What are the key properties of tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate?
tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate has a molecular weight of 376.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 66646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).