methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate

C17H25NO6S — CID 47081370

IUPACmethyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NCCC(C)C)c1
InChIInChI=1S/C17H25NO6S/c1-12(2)8-9-18-25(20,21)15-11-13(6-7-16(19)23-4)10-14(22-3)17(15)24-5/h6-7,10-12,18H,8-9H2,1-5H3/b7-6+
InChIKeyGSIGSQQBRCBGCE-VOTSOKGWSA-N
MW371.46 g/mol
LogP2.21
Rot. Bonds9

About methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate

methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 47081370) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
PubChem CID47081370
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Namemethyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NCCC(C)C)c1
InChIInChI=1S/C17H25NO6S/c1-12(2)8-9-18-25(20,21)15-11-13(6-7-16(19)23-4)10-14(22-3)17(15)24-5/h6-7,10-12,18H,8-9H2,1-5H3/b7-6+
InChIKeyGSIGSQQBRCBGCE-VOTSOKGWSA-N
XLogP2.21
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.21
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-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369
methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
2-fluoro-4,5-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
CID 35292091
(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 2089032
methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
CID 56532190
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
CID 2473312
methyl (E)-3-(3,5-dimethoxy-4-propanoyloxyphenyl)prop-2-enoate
CID 25012454
4-amino-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 43258356
2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate (CID 47081370) is methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NCCC(C)C)c1.
What is the InChIKey of methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is GSIGSQQBRCBGCE-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-12(2)8-9-18-25(20,21)15-11-13(6-7-16(19)23-4)10-14(22-3)17(15)24-5/h6-7,10-12,18H,8-9H2,1-5H3/b7-6+.
What are the key properties of methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate?
methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 371.46 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 47081370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).