ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate

C20H22N2O6S — CID 46404124

IUPACethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-27-18(23)11-7-15-5-8-16(9-6-15)21-20(24)17-10-12-19(28-17)29(25,26)22-13-3-4-14-22/h5-12H,2-4,13-14H2,1H3,(H,21,24)/b11-7+
InChIKeyVQEPZSHKCRVZIY-YRNVUSSQSA-N
MW418.47 g/mol
LogP2.89
Rot. Bonds7

About ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 46404124) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID46404124
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-27-18(23)11-7-15-5-8-16(9-6-15)21-20(24)17-10-12-19(28-17)29(25,26)22-13-3-4-14-22/h5-12H,2-4,13-14H2,1H3,(H,21,24)/b11-7+
InChIKeyVQEPZSHKCRVZIY-YRNVUSSQSA-N
XLogP2.89
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.89
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

ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
CID 27902482
methyl 4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]benzoate
CID 46547480
N-(4-methylsulfonylphenyl)-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55630451
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55633164
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
[2-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 78860990
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 39978980
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55783915
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate
CID 27902598

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate (CID 46404124) is ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is VQEPZSHKCRVZIY-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-2-27-18(23)11-7-15-5-8-16(9-6-15)21-20(24)17-10-12-19(28-17)29(25,26)22-13-3-4-14-22/h5-12H,2-4,13-14H2,1H3,(H,21,24)/b11-7+.
What are the key properties of ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 418.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 46404124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).