1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine

C20H24N2O4S — CID 110363964

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine
SMILESCc1ccc(CS(=O)(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-16-2-4-17(5-3-16)15-27(23,24)22-10-8-21(9-11-22)18-6-7-19-20(14-18)26-13-12-25-19/h2-7,14H,8-13,15H2,1H3
InChIKeyCUTADPFPXWOAGL-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.42
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine (PubChem CID 110363964) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine
PubChem CID110363964
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine
SMILESCc1ccc(CS(=O)(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-16-2-4-17(5-3-16)15-27(23,24)22-10-8-21(9-11-22)18-6-7-19-20(14-18)26-13-12-25-19/h2-7,14H,8-13,15H2,1H3
InChIKeyCUTADPFPXWOAGL-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 110363952
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399630
N,N-dimethyl-4-[(4-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819072
2-ethyl-4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 46969861
1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 113079658
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896
1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrolidine
CID 168512260
1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 110363861
4-[(4-methylphenyl)methylsulfonyl]-1,4-thiazinane 1,1-dioxide
CID 110721477
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine (CID 110363964) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine is Cc1ccc(CS(=O)(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine?
The InChIKey is CUTADPFPXWOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-16-2-4-17(5-3-16)15-27(23,24)22-10-8-21(9-11-22)18-6-7-19-20(14-18)26-13-12-25-19/h2-7,14H,8-13,15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine has a molecular weight of 388.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 110363964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).