4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

C18H18N4O5S — CID 4140904

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18N4O5S/c23-28(24,17-3-1-2-14-18(17)20-27-19-14)22-8-6-21(7-9-22)11-13-4-5-15-16(10-13)26-12-25-15/h1-5,10H,6-9,11-12H2
InChIKeyATXNGFIQOVOMDU-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.46
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 4140904) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID4140904
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18N4O5S/c23-28(24,17-3-1-2-14-18(17)20-27-19-14)22-8-6-21(7-9-22)11-13-4-5-15-16(10-13)26-12-25-15/h1-5,10H,6-9,11-12H2
InChIKeyATXNGFIQOVOMDU-UHFFFAOYSA-N
XLogP1.46
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22208364
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide
CID 15994133
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22772831
1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 42581296

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 4140904) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is O=S(=O)(c1cccc2nonc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is ATXNGFIQOVOMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c23-28(24,17-3-1-2-14-18(17)20-27-19-14)22-8-6-21(7-9-22)11-13-4-5-15-16(10-13)26-12-25-15/h1-5,10H,6-9,11-12H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 402.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 4140904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).