(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

C19H17Cl2NO3S — CID 6173229

IUPAC(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H17Cl2NO3S/c20-17-5-3-4-15(19(17)21)8-11-18(23)14-6-9-16(10-7-14)26(24,25)22-12-1-2-13-22/h3-11H,1-2,12-13H2/b11-8+
InChIKeyDZPLKQRNRYPGLT-DHZHZOJOSA-N
MW410.32 g/mol
LogP4.67
Rot. Bonds5

About (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 6173229) has the molecular formula C19H17Cl2NO3S and a molecular weight of 410.32 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID6173229
Molecular FormulaC19H17Cl2NO3S
Molecular Weight410.32 g/mol
Exact Mass409.03
IUPAC Name(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H17Cl2NO3S/c20-17-5-3-4-15(19(17)21)8-11-18(23)14-6-9-16(10-7-14)26(24,25)22-12-1-2-13-22/h3-11H,1-2,12-13H2/b11-8+
InChIKeyDZPLKQRNRYPGLT-DHZHZOJOSA-N
XLogP4.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3465136
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
3-(2,3-dichlorophenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 3472097
3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide
CID 24614351
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 7947478
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (CID 6173229) is (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is DZPLKQRNRYPGLT-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H17Cl2NO3S/c20-17-5-3-4-15(19(17)21)8-11-18(23)14-6-9-16(10-7-14)26(24,25)22-12-1-2-13-22/h3-11H,1-2,12-13H2/b11-8+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 410.32 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6173229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).