1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine

C19H22N2O4S — CID 113079658

IUPAC1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C19H22N2O4S/c1-14-3-6-19(15(2)11-14)26(22,23)21-9-7-20(8-10-21)16-4-5-17-18(12-16)25-13-24-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRNHICQZOZGZVAF-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.54
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine

1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine (PubChem CID 113079658) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
PubChem CID113079658
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C19H22N2O4S/c1-14-3-6-19(15(2)11-14)26(22,23)21-9-7-20(8-10-21)16-4-5-17-18(12-16)25-13-24-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyRNHICQZOZGZVAF-UHFFFAOYSA-N
XLogP2.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.54
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-(2,4-dimethylphenyl)sulfonylpiperazine
CID 110363952
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811
1-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 991799
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2,4-dimethylphenyl)piperazine
CID 113075406
(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 6465958
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine
CID 113079667
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 31062269
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55501636
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine (CID 113079658) is 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine?
The InChIKey is RNHICQZOZGZVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-14-3-6-19(15(2)11-14)26(22,23)21-9-7-20(8-10-21)16-4-5-17-18(12-16)25-13-24-17/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine has a molecular weight of 374.46 g/mol, XLogP of 2.54, 3 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-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 113079658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).