4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide

C26H28N2O6S — CID 26818010

IUPAC4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1
InChIInChI=1S/C26H28N2O6S/c1-32-20-10-13-25(33-2)23(17-20)24-6-3-15-28(24)26(29)14-9-19-7-11-22(12-8-19)35(30,31)27-18-21-5-4-16-34-21/h4-5,7-14,16-17,24,27H,3,6,15,18H2,1-2H3/b14-9+/t24-/m1/s1
InChIKeyLFORYICAGGQEGC-NNALFKCQSA-N
MW496.59 g/mol
LogP4.15
Rot. Bonds9

About 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide

4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 26818010) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
PubChem CID26818010
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1
InChIInChI=1S/C26H28N2O6S/c1-32-20-10-13-25(33-2)23(17-20)24-6-3-15-28(24)26(29)14-9-19-7-11-22(12-8-19)35(30,31)27-18-21-5-4-16-34-21/h4-5,7-14,16-17,24,27H,3,6,15,18H2,1-2H3/b14-9+/t24-/m1/s1
InChIKeyLFORYICAGGQEGC-NNALFKCQSA-N
XLogP4.15
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.15
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

(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4844550
N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 73255153
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 51255877
3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[1-(4-methoxyphenyl)cyclopentyl]prop-2-enamide
CID 76879485
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 35864818
4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 51207395
(E)-N-cyclopentyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9214535
(E)-N-cyclohexyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9337836
4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 5164208
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone
CID 8756068

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 26818010) is 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide is COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1.
What is the InChIKey of 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The InChIKey is LFORYICAGGQEGC-NNALFKCQSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-32-20-10-13-25(33-2)23(17-20)24-6-3-15-28(24)26(29)14-9-19-7-11-22(12-8-19)35(30,31)27-18-21-5-4-16-34-21/h4-5,7-14,16-17,24,27H,3,6,15,18H2,1-2H3/b14-9+/t24-/m1/s1.
What are the key properties of 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 496.59 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 26818010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).