2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone

C20H22N2O6S — CID 55863290

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C20H22N2O6S/c1-14-2-4-16(23)19(12-14)29(25,26)22-8-6-21(7-9-22)20(24)15-3-5-17-18(13-15)28-11-10-27-17/h2-5,12-13,23H,6-11H2,1H3
InChIKeyJVUOSXSCWNQACX-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.62
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55863290) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55863290
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C20H22N2O6S/c1-14-2-4-16(23)19(12-14)29(25,26)22-8-6-21(7-9-22)20(24)15-3-5-17-18(13-15)28-11-10-27-17/h2-5,12-13,23H,6-11H2,1H3
InChIKeyJVUOSXSCWNQACX-UHFFFAOYSA-N
XLogP1.62
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55862141
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150905
4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32503491
[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone
CID 55862657
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55862399
1,3-benzodioxol-5-yl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370807
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
N,N-diethyl-5-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]-1-methylpyrrole-3-sulfonamide
CID 55863150
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55863797

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 55863290) is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is JVUOSXSCWNQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-14-2-4-16(23)19(12-14)29(25,26)22-8-6-21(7-9-22)20(24)15-3-5-17-18(13-15)28-11-10-27-17/h2-5,12-13,23H,6-11H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 418.47 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55863290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).