1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine

C19H22N2O4S — CID 113074042

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
SMILESCC(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H22N2O4S/c1-15(16-5-3-2-4-6-16)20-9-11-21(12-10-20)26(22,23)17-7-8-18-19(13-17)25-14-24-18/h2-8,13,15H,9-12,14H2,1H3
InChIKeyBLIWNTQGRHDZFA-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.48
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine

1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine (PubChem CID 113074042) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
PubChem CID113074042
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
SMILESCC(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H22N2O4S/c1-15(16-5-3-2-4-6-16)20-9-11-21(12-10-20)26(22,23)17-7-8-18-19(13-17)25-14-24-18/h2-8,13,15H,9-12,14H2,1H3
InChIKeyBLIWNTQGRHDZFA-UHFFFAOYSA-N
XLogP2.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349745
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 41231423
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
CID 110658063
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-(1-phenylethyl)piperazine
CID 6737016
1-(1,3-benzodioxol-5-ylsulfonyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 113098287
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine (CID 113074042) is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine is CC(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine?
The InChIKey is BLIWNTQGRHDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15(16-5-3-2-4-6-16)20-9-11-21(12-10-20)26(22,23)17-7-8-18-19(13-17)25-14-24-18/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine?
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine has a molecular weight of 374.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine is sourced from PubChem (CID 113074042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).