[4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate

C23H23NO6S — CID 34238914

IUPAC[4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(/C=C/C(=O)NCc2ccco2)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C23H23NO6S/c1-16-6-7-17(2)22(13-16)31(26,27)30-20-10-8-18(14-21(20)28-3)9-11-23(25)24-15-19-5-4-12-29-19/h4-14H,15H2,1-3H3,(H,24,25)/b11-9+
InChIKeyIGHRCFWSYWKTCN-PKNBQFBNSA-N
MW441.51 g/mol
LogP4.00
Rot. Bonds8

About [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate

[4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 34238914) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate
PubChem CID34238914
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name[4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(/C=C/C(=O)NCc2ccco2)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C23H23NO6S/c1-16-6-7-17(2)22(13-16)31(26,27)30-20-10-8-18(14-21(20)28-3)9-11-23(25)24-15-19-5-4-12-29-19/h4-14H,15H2,1-3H3,(H,24,25)/b11-9+
InChIKeyIGHRCFWSYWKTCN-PKNBQFBNSA-N
XLogP4.00
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19176977
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
N-(furan-2-ylmethyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4317747
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 55324070
(2R)-N-(furan-2-ylmethyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanamide
CID 7476998
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 31130752
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 35864818
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide
CID 17200109
3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064776
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199196
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
2-[(2,5-dimethylphenyl)sulfonylamino]-N-(furan-2-ylmethyl)propanamide
CID 3262204

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate (CID 34238914) is [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate is COc1cc(/C=C/C(=O)NCc2ccco2)ccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is IGHRCFWSYWKTCN-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-16-6-7-17(2)22(13-16)31(26,27)30-20-10-8-18(14-21(20)28-3)9-11-23(25)24-15-19-5-4-12-29-19/h4-14H,15H2,1-3H3,(H,24,25)/b11-9+.
What are the key properties of [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate?
[4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 441.51 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 34238914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).