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

C19H18BrNO3S — CID 5107196

IUPAC3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H18BrNO3S/c20-17-8-3-15(4-9-17)5-12-19(22)16-6-10-18(11-7-16)25(23,24)21-13-1-2-14-21/h3-12H,1-2,13-14H2
InChIKeyPVFIAQAYMRGDHZ-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.13
Rot. Bonds5

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

3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 5107196) has the molecular formula C19H18BrNO3S and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID5107196
Molecular FormulaC19H18BrNO3S
Molecular Weight420.33 g/mol
Exact Mass419.02
IUPAC Name3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H18BrNO3S/c20-17-8-3-15(4-9-17)5-12-19(22)16-6-10-18(11-7-16)25(23,24)21-13-1-2-14-21/h3-12H,1-2,13-14H2
InChIKeyPVFIAQAYMRGDHZ-UHFFFAOYSA-N
XLogP4.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.13
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

(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
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
(Z)-3-(4-hydroxyphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 93045973
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6173229
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573
(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 6218913
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (CID 5107196) is 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is PVFIAQAYMRGDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3S/c20-17-8-3-15(4-9-17)5-12-19(22)16-6-10-18(11-7-16)25(23,24)21-13-1-2-14-21/h3-12H,1-2,13-14H2.
What are the key properties of 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 420.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5107196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).