tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate

C18H27NO5S — CID 165475919

IUPACtert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C18H27NO5S/c1-17(2,3)19-25(21,22)15-12-13(8-10-14(15)23-7)9-11-16(20)24-18(4,5)6/h8-12,19H,1-7H3/b11-9+
InChIKeySMBIILJETXDGGV-PKNBQFBNSA-N
MW369.48 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate

tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate (PubChem CID 165475919) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
PubChem CID165475919
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Nametert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C18H27NO5S/c1-17(2,3)19-25(21,22)15-12-13(8-10-14(15)23-7)9-11-16(20)24-18(4,5)6/h8-12,19H,1-7H3/b11-9+
InChIKeySMBIILJETXDGGV-PKNBQFBNSA-N
XLogP3.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
CID 165452564
methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate
CID 71948451
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1307399
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
CID 53423752
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32502775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate (CID 165475919) is tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate is COc1ccc(/C=C/C(=O)OC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate?
The InChIKey is SMBIILJETXDGGV-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-17(2,3)19-25(21,22)15-12-13(8-10-14(15)23-7)9-11-16(20)24-18(4,5)6/h8-12,19H,1-7H3/b11-9+.
What are the key properties of tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate?
tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate has a molecular weight of 369.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 165475919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).