4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine

C18H20N2O4S — CID 110658063

IUPAC4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)CCN1c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-14-12-19(9-10-20(14)15-5-3-2-4-6-15)25(21,22)16-7-8-17-18(11-16)24-13-23-17/h2-8,11,14H,9-10,12-13H2,1H3
InChIKeyAFXCMXWIYHCTBE-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.31
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine

4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine (PubChem CID 110658063) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
PubChem CID110658063
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)CCN1c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-14-12-19(9-10-20(14)15-5-3-2-4-6-15)25(21,22)16-7-8-17-18(11-16)24-13-23-17/h2-8,11,14H,9-10,12-13H2,1H3
InChIKeyAFXCMXWIYHCTBE-UHFFFAOYSA-N
XLogP2.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
4-(3,4-dimethylphenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 19682975
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methyl-2-phenylpiperazine
CID 53189148
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
N,N,3-trimethyl-4-phenylpiperazine-1-sulfonamide
CID 110707722
1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
CID 110868407
2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 110646978
2-methyl-4-[(2-methylphenyl)methylsulfonyl]-1-phenylpiperazine
CID 110658075
4-(4-iodophenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 5154775

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine (CID 110658063) is 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine is CC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)CCN1c1ccccc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine?
The InChIKey is AFXCMXWIYHCTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-14-12-19(9-10-20(14)15-5-3-2-4-6-15)25(21,22)16-7-8-17-18(11-16)24-13-23-17/h2-8,11,14H,9-10,12-13H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine?
4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine has a molecular weight of 360.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine is sourced from PubChem (CID 110658063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).