(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

C22H26N2O5S — CID 18097802

IUPAC(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3OC(C)C4C)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-15-16(2)29-21-19(15)5-4-6-20(21)22(25)23-11-13-24(14-12-23)30(26,27)18-9-7-17(28-3)8-10-18/h4-10,15-16H,11-14H2,1-3H3
InChIKeyMKXCANYIRDYMKD-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.73
Rot. Bonds4

About (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 18097802) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID18097802
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3OC(C)C4C)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-15-16(2)29-21-19(15)5-4-6-20(21)22(25)23-11-13-24(14-12-23)30(26,27)18-9-7-17(28-3)8-10-18/h4-10,15-16H,11-14H2,1-3H3
InChIKeyMKXCANYIRDYMKD-UHFFFAOYSA-N
XLogP2.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone
CID 41322133
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
(2,5-dimethylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7809128
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9496499
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
(2-hydroxy-4-methylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 34231889
(3-iodophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2671434
(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 42897286
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119179393
4-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55719201

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 18097802) is (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3OC(C)C4C)CC2)cc1.
What is the InChIKey of (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is MKXCANYIRDYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15-16(2)29-21-19(15)5-4-6-20(21)22(25)23-11-13-24(14-12-23)30(26,27)18-9-7-17(28-3)8-10-18/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 430.53 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 18097802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).