methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate

C16H23NO6S — CID 47081369

IUPACmethyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H23NO6S/c1-16(2,3)17-24(19,20)13-10-11(7-8-14(18)22-5)9-12(21-4)15(13)23-6/h7-10,17H,1-6H3/b8-7+
InChIKeyCTSRBAALESJGMH-BQYQJAHWSA-N
MW357.43 g/mol
LogP1.97
Rot. Bonds6

About methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate

methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 47081369) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
PubChem CID47081369
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Namemethyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H23NO6S/c1-16(2,3)17-24(19,20)13-10-11(7-8-14(18)22-5)9-12(21-4)15(13)23-6/h7-10,17H,1-6H3/b8-7+
InChIKeyCTSRBAALESJGMH-BQYQJAHWSA-N
XLogP1.97
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3,4-dimethoxy-5-[[(2S)-3-methylbutan-2-yl]sulfamoyl]phenyl]prop-2-enoate
CID 52510179
methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
CID 47081370
tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 165475919
methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
CID 56532190
(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate
CID 71948451
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
methyl (E)-3-(3,5-dimethoxy-4-propanoyloxyphenyl)prop-2-enoate
CID 25012454
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
CID 165452564
4-[[5-[(E)-2-carboxylatoethenyl]-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 6200513

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate (CID 47081369) is methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is CTSRBAALESJGMH-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-16(2,3)17-24(19,20)13-10-11(7-8-14(18)22-5)9-12(21-4)15(13)23-6/h7-10,17H,1-6H3/b8-7+.
What are the key properties of methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate?
methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 357.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 47081369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).