1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

C18H19ClN2O4S — CID 1292964

IUPAC1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H19ClN2O4S/c19-14-2-1-3-15(12-14)20-6-8-21(9-7-20)26(22,23)16-4-5-17-18(13-16)25-11-10-24-17/h1-5,12-13H,6-11H2
InChIKeyCCLCKBHJLKPYHI-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.62
Rot. Bonds3

About 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (PubChem CID 1292964) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
PubChem CID1292964
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H19ClN2O4S/c19-14-2-1-3-15(12-14)20-6-8-21(9-7-20)26(22,23)16-4-5-17-18(13-16)25-11-10-24-17/h1-5,12-13H,6-11H2
InChIKeyCCLCKBHJLKPYHI-UHFFFAOYSA-N
XLogP2.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine 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-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (CID 1292964) is 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The InChIKey is CCLCKBHJLKPYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c19-14-2-1-3-15(12-14)20-6-8-21(9-7-20)26(22,23)16-4-5-17-18(13-16)25-11-10-24-17/h1-5,12-13H,6-11H2.
What are the key properties of 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine has a molecular weight of 394.88 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is sourced from PubChem (CID 1292964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).