[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C20H18Cl2N2O4S — CID 27757613

IUPAC[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)oc2ccccc12
InChIInChI=1S/C20H18Cl2N2O4S/c1-13-14-5-2-3-8-17(14)28-18(13)20(25)23-9-11-24(12-10-23)29(26,27)19-15(21)6-4-7-16(19)22/h2-8H,9-12H2,1H3
InChIKeyYIWDGRVJQIFCCA-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.19
Rot. Bonds3

About [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 27757613) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID27757613
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC Name[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)oc2ccccc12
InChIInChI=1S/C20H18Cl2N2O4S/c1-13-14-5-2-3-8-17(14)28-18(13)20(25)23-9-11-24(12-10-23)29(26,27)19-15(21)6-4-7-16(19)22/h2-8H,9-12H2,1H3
InChIKeyYIWDGRVJQIFCCA-UHFFFAOYSA-N
XLogP4.19
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 17482867
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 26786935
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 16550716
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9092800
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 16550736
(4-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181355
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 27757740
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 29456814

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 27757613) is [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)oc2ccccc12.
What is the InChIKey of [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is YIWDGRVJQIFCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-13-14-5-2-3-8-17(14)28-18(13)20(25)23-9-11-24(12-10-23)29(26,27)19-15(21)6-4-7-16(19)22/h2-8H,9-12H2,1H3.
What are the key properties of [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 453.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 27757613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).