(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C21H21ClN4O3S — CID 26865742

IUPAC(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-16-5-7-17(8-6-16)30(28,29)25-14-12-24(13-15-25)20(27)10-9-18-21(22)23-19-4-2-3-11-26(18)19/h2-11H,12-15H2,1H3/b10-9+
InChIKeyCNSHKLVJJRZYJG-MDZDMXLPSA-N
MW444.94 g/mol
LogP2.84
Rot. Bonds4

About (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26865742) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26865742
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-16-5-7-17(8-6-16)30(28,29)25-14-12-24(13-15-25)20(27)10-9-18-21(22)23-19-4-2-3-11-26(18)19/h2-11H,12-15H2,1H3/b10-9+
InChIKeyCNSHKLVJJRZYJG-MDZDMXLPSA-N
XLogP2.84
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27330186
(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
(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-(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-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 75462956
(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-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9495877
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(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-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17485902
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26865742) is (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)cc1.
What is the InChIKey of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is CNSHKLVJJRZYJG-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-16-5-7-17(8-6-16)30(28,29)25-14-12-24(13-15-25)20(27)10-9-18-21(22)23-19-4-2-3-11-26(18)19/h2-11H,12-15H2,1H3/b10-9+.
What are the key properties of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 444.94 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26865742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).