(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

C22H21ClN2O4S — CID 16550736

IUPAC(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C22H21ClN2O4S/c1-16-18-8-5-9-19(23)21(18)29-20(16)22(26)24-11-13-25(14-12-24)30(27,28)15-10-17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3/b15-10+
InChIKeyOETTZOJRKFKYOZ-XNTDXEJSSA-N
MW444.94 g/mol
LogP4.15
Rot. Bonds4

About (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 16550736) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID16550736
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C22H21ClN2O4S/c1-16-18-8-5-9-19(23)21(18)29-20(16)22(26)24-11-13-25(14-12-24)30(27,28)15-10-17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3/b15-10+
InChIKeyOETTZOJRKFKYOZ-XNTDXEJSSA-N
XLogP4.15
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 9440318
2-[4-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51185326
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 27757613
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143726
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2097237
2-[4-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78800961
(2,5-dimethylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55884111
(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496781
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537491

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (CID 16550736) is (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)oc2c(Cl)cccc12.
What is the InChIKey of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is OETTZOJRKFKYOZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-16-18-8-5-9-19(23)21(18)29-20(16)22(26)24-11-13-25(14-12-24)30(27,28)15-10-17-6-3-2-4-7-17/h2-10,15H,11-14H2,1H3/b15-10+.
What are the key properties of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 444.94 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 16550736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).