[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate

C20H25NO6S2 — CID 32940454

IUPAC[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c(OC)c1
InChIInChI=1S/C20H25NO6S2/c1-5-8-16-9-14-19(20(15-16)26-4)27-29(24,25)18-12-10-17(11-13-18)28(22,23)21(6-2)7-3/h5,8-15H,6-7H2,1-4H3/b8-5+
InChIKeyOHESZEHSJNDZGV-VMPITWQZSA-N
MW439.56 g/mol
LogP3.53
Rot. Bonds9

About [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate (PubChem CID 32940454) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate
PubChem CID32940454
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c(OC)c1
InChIInChI=1S/C20H25NO6S2/c1-5-8-16-9-14-19(20(15-16)26-4)27-29(24,25)18-12-10-17(11-13-18)28(22,23)21(6-2)7-3/h5,8-15H,6-7H2,1-4H3/b8-5+
InChIKeyOHESZEHSJNDZGV-VMPITWQZSA-N
XLogP3.53
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]acetamide
CID 97429002
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate
CID 55352408
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
N,N-diethyl-4-methoxy-3-(methylamino)benzenesulfonamide
CID 35582178
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate (CID 32940454) is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate is C/C=C/c1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate?
The InChIKey is OHESZEHSJNDZGV-VMPITWQZSA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-5-8-16-9-14-19(20(15-16)26-4)27-29(24,25)18-12-10-17(11-13-18)28(22,23)21(6-2)7-3/h5,8-15H,6-7H2,1-4H3/b8-5+.
What are the key properties of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate?
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate has a molecular weight of 439.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate is sourced from PubChem (CID 32940454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).