1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine

C21H26N2O6S — CID 6499747

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)cc1C
InChIInChI=1S/C21H26N2O6S/c1-15-10-20(27-3)21(12-18(15)26-2)30(24,25)23-8-6-22(7-9-23)13-16-4-5-17-19(11-16)29-14-28-17/h4-5,10-12H,6-9,13-14H2,1-3H3
InChIKeyXCYKHOMGXYNDMS-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.25
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine (PubChem CID 6499747) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
PubChem CID6499747
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)cc1C
InChIInChI=1S/C21H26N2O6S/c1-15-10-20(27-3)21(12-18(15)26-2)30(24,25)23-8-6-22(7-9-23)13-16-4-5-17-19(11-16)29-14-28-17/h4-5,10-12H,6-9,13-14H2,1-3H3
InChIKeyXCYKHOMGXYNDMS-UHFFFAOYSA-N
XLogP2.25
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine
CID 35315223
1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 43908177
1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
CID 3191918
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate
CID 51052816
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 4140904
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine (CID 6499747) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine is COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)cc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine?
The InChIKey is XCYKHOMGXYNDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-15-10-20(27-3)21(12-18(15)26-2)30(24,25)23-8-6-22(7-9-23)13-16-4-5-17-19(11-16)29-14-28-17/h4-5,10-12H,6-9,13-14H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine has a molecular weight of 434.51 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 6499747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).