1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine

C23H28N6O6S — CID 3191918

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
SMILESCCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OCC)cc1-n1cnnn1
InChIInChI=1S/C23H28N6O6S/c1-3-32-20-13-23(22(33-4-2)12-18(20)29-15-24-25-26-29)36(30,31)28-9-7-27(8-10-28)14-17-5-6-19-21(11-17)35-16-34-19/h5-6,11-13,15H,3-4,7-10,14,16H2,1-2H3
InChIKeyCHSDJNWHHLXSGP-UHFFFAOYSA-N
MW516.58 g/mol
LogP1.69
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine (PubChem CID 3191918) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
PubChem CID3191918
Molecular FormulaC23H28N6O6S
Molecular Weight516.58 g/mol
Exact Mass516.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
SMILESCCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OCC)cc1-n1cnnn1
InChIInChI=1S/C23H28N6O6S/c1-3-32-20-13-23(22(33-4-2)12-18(20)29-15-24-25-26-29)36(30,31)28-9-7-27(8-10-28)14-17-5-6-19-21(11-17)35-16-34-19/h5-6,11-13,15H,3-4,7-10,14,16H2,1-2H3
InChIKeyCHSDJNWHHLXSGP-UHFFFAOYSA-N
XLogP1.69
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine (CID 3191918) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine is CCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OCC)cc1-n1cnnn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine?
The InChIKey is CHSDJNWHHLXSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O6S/c1-3-32-20-13-23(22(33-4-2)12-18(20)29-15-24-25-26-29)36(30,31)28-9-7-27(8-10-28)14-17-5-6-19-21(11-17)35-16-34-19/h5-6,11-13,15H,3-4,7-10,14,16H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine has a molecular weight of 516.58 g/mol, XLogP of 1.69, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 3191918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).