2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C22H26N2O5S — CID 2547631

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1C
InChIInChI=1S/C22H26N2O5S/c1-16-3-5-19(13-17(16)2)30(26,27)24-9-7-23(8-10-24)22(25)15-18-4-6-20-21(14-18)29-12-11-28-20/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyVSYJCUXGMJTFQR-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.15
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2547631) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2547631
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1C
InChIInChI=1S/C22H26N2O5S/c1-16-3-5-19(13-17(16)2)30(26,27)24-9-7-23(8-10-24)22(25)15-18-4-6-20-21(14-18)29-12-11-28-20/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyVSYJCUXGMJTFQR-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2547631) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VSYJCUXGMJTFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-3-5-19(13-17(16)2)30(26,27)24-9-7-23(8-10-24)22(25)15-18-4-6-20-21(14-18)29-12-11-28-20/h3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 430.53 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2547631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).