4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

C21H18ClN5O3S — CID 27330186

IUPAC4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)cc1
InChIInChI=1S/C21H18ClN5O3S/c22-21-18(27-10-2-1-3-19(27)24-21)8-9-20(28)25-11-13-26(14-12-25)31(29,30)17-6-4-16(15-23)5-7-17/h1-10H,11-14H2/b9-8+
InChIKeyQFORSHWPXOKSON-CMDGGOBGSA-N
MW455.93 g/mol
LogP2.41
Rot. Bonds4

About 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 27330186) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID27330186
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC Name4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)cc1
InChIInChI=1S/C21H18ClN5O3S/c22-21-18(27-10-2-1-3-19(27)24-21)8-9-20(28)25-11-13-26(14-12-25)31(29,30)17-6-4-16(15-23)5-7-17/h1-10H,11-14H2/b9-8+
InChIKeyQFORSHWPXOKSON-CMDGGOBGSA-N
XLogP2.41
TPSA98.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26865742
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 6212485
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2349298
ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 102603303
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 37348679
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330276
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181253
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 46700292
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 75462956
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one
CID 134044214

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 27330186) is 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)cc1.
What is the InChIKey of 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QFORSHWPXOKSON-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c22-21-18(27-10-2-1-3-19(27)24-21)8-9-20(28)25-11-13-26(14-12-25)31(29,30)17-6-4-16(15-23)5-7-17/h1-10H,11-14H2/b9-8+.
What are the key properties of 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 455.93 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27330186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).