3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

C21H23NO4S — CID 3465136

IUPAC3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1C=CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-26-21-8-4-3-7-18(21)11-14-20(23)17-9-12-19(13-10-17)27(24,25)22-15-5-6-16-22/h3-4,7-14H,2,5-6,15-16H2,1H3
InChIKeyNAIKRJOKYAQFQE-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.77
Rot. Bonds7

About 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 3465136) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID3465136
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1C=CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-26-21-8-4-3-7-18(21)11-14-20(23)17-9-12-19(13-10-17)27(24,25)22-15-5-6-16-22/h3-4,7-14H,2,5-6,15-16H2,1H3
InChIKeyNAIKRJOKYAQFQE-UHFFFAOYSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2,4-dipropoxyphenyl)prop-2-en-1-one
CID 3928176
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6173229
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466068
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (CID 3465136) is 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is CCOc1ccccc1C=CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is NAIKRJOKYAQFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-26-21-8-4-3-7-18(21)11-14-20(23)17-9-12-19(13-10-17)27(24,25)22-15-5-6-16-22/h3-4,7-14H,2,5-6,15-16H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 385.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3465136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).