methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate

C14H19NO4S — CID 71948451

IUPACmethyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)15-20(17,18)12-8-5-11(6-9-12)7-10-13(16)19-4/h5-10,15H,1-4H3
InChIKeyPPIRABDDDFWAKI-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.95
Rot. Bonds4

About methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate

methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 71948451) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate
PubChem CID71948451
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)15-20(17,18)12-8-5-11(6-9-12)7-10-13(16)19-4/h5-10,15H,1-4H3
InChIKeyPPIRABDDDFWAKI-UHFFFAOYSA-N
XLogP1.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
CID 35893668
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369
methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 97359671
(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1307399
tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 165475919
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate (CID 71948451) is methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is PPIRABDDDFWAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,3)15-20(17,18)12-8-5-11(6-9-12)7-10-13(16)19-4/h5-10,15H,1-4H3.
What are the key properties of methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate?
methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 297.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 71948451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).