methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C23H21NO6S — CID 56583518

IUPACmethyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3C(=O)OC)o2)cc1
InChIInChI=1S/C23H21NO6S/c1-3-31(27,28)24-17-10-8-16(9-11-17)21(25)14-12-18-13-15-22(30-18)19-6-4-5-7-20(19)23(26)29-2/h4-15,24H,3H2,1-2H3/b14-12+
InChIKeyWGMKUOJPQYZWMG-WYMLVPIESA-N
MW439.49 g/mol
LogP4.39
Rot. Bonds8

About methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate

methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 56583518) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID56583518
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Namemethyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3C(=O)OC)o2)cc1
InChIInChI=1S/C23H21NO6S/c1-3-31(27,28)24-17-10-8-16(9-11-17)21(25)14-12-18-13-15-22(30-18)19-6-4-5-7-20(19)23(26)29-2/h4-15,24H,3H2,1-2H3/b14-12+
InChIKeyWGMKUOJPQYZWMG-WYMLVPIESA-N
XLogP4.39
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.39
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

N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528869
methyl 2-[5-[(benzenesulfonylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3429984
methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
N-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]ethanesulfonamide
CID 56528892
N-[4-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528877
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate
CID 963942
N-[4-[(2E,4E)-4-methyl-5-phenylpenta-2,4-dienoyl]phenyl]ethanesulfonamide
CID 56583223
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 2973602
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
N-[4-[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 18830468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 56583518) is methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3C(=O)OC)o2)cc1.
What is the InChIKey of methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is WGMKUOJPQYZWMG-WYMLVPIESA-N. The full InChI is InChI=1S/C23H21NO6S/c1-3-31(27,28)24-17-10-8-16(9-11-17)21(25)14-12-18-13-15-22(30-18)19-6-4-5-7-20(19)23(26)29-2/h4-15,24H,3H2,1-2H3/b14-12+.
What are the key properties of methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 439.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 56583518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).