1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one

C17H17NO3S2 — CID 4242357

IUPAC1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H17NO3S2/c19-17(10-7-15-4-3-13-22-15)14-5-8-16(9-6-14)23(20,21)18-11-1-2-12-18/h3-10,13H,1-2,11-12H2
InChIKeyKWPBAZYUWIGNJX-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.43
Rot. Bonds5

About 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one

1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 4242357) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID4242357
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H17NO3S2/c19-17(10-7-15-4-3-13-22-15)14-5-8-16(9-6-14)23(20,21)18-11-1-2-12-18/h3-10,13H,1-2,11-12H2
InChIKeyKWPBAZYUWIGNJX-UHFFFAOYSA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.43
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-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6173229
3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
(E)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6213936
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate
CID 4555687
3-(4-pyrrolidin-1-ylsulfonylphenyl)-5-(2-thiophen-2-ylethenyl)-1,2,4-oxadiazole
CID 71843486
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3465136

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 4242357) is 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one is O=C(C=Cc1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is KWPBAZYUWIGNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c19-17(10-7-15-4-3-13-22-15)14-5-8-16(9-6-14)23(20,21)18-11-1-2-12-18/h3-10,13H,1-2,11-12H2.
What are the key properties of 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 4242357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).