[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C22H24N2O5S — CID 38067374

IUPAC[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)oc2ccccc12
InChIInChI=1S/C22H24N2O5S/c1-16-7-9-17(10-8-16)30(26,27)24-13-11-23(12-14-24)22(25)21-19(15-28-2)18-5-3-4-6-20(18)29-21/h3-10H,11-15H2,1-2H3
InChIKeyNCQBFYAINBVEKH-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.03
Rot. Bonds5

About [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 38067374) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID38067374
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)oc2ccccc12
InChIInChI=1S/C22H24N2O5S/c1-16-7-9-17(10-8-16)30(26,27)24-13-11-23(12-14-24)22(25)21-19(15-28-2)18-5-3-4-6-20(18)29-21/h3-10H,11-15H2,1-2H3
InChIKeyNCQBFYAINBVEKH-UHFFFAOYSA-N
XLogP3.03
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 29456814
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 24503376
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 55601347
[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 16550716
(3-methylbenzo[g][1]benzofuran-2-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904388
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573803
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9092877
2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55641422
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856
N-[[1-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665868
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 38067374) is [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is COCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)oc2ccccc12.
What is the InChIKey of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is NCQBFYAINBVEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-16-7-9-17(10-8-16)30(26,27)24-13-11-23(12-14-24)22(25)21-19(15-28-2)18-5-3-4-6-20(18)29-21/h3-10H,11-15H2,1-2H3.
What are the key properties of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 428.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 38067374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).