4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline

C26H24N4O4S — CID 2563217

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C26H24N4O4S/c31-35(32,20-10-11-23-24(18-20)34-17-16-33-23)30-14-12-29(13-15-30)26-21-8-4-5-9-22(21)27-25(28-26)19-6-2-1-3-7-19/h1-11,18H,12-17H2
InChIKeyOFNPELLMHJTTBM-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.58
Rot. Bonds4

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline (PubChem CID 2563217) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
PubChem CID2563217
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C26H24N4O4S/c31-35(32,20-10-11-23-24(18-20)34-17-16-33-23)30-14-12-29(13-15-30)26-21-8-4-5-9-22(21)27-25(28-26)19-6-2-1-3-7-19/h1-11,18H,12-17H2
InChIKeyOFNPELLMHJTTBM-UHFFFAOYSA-N
XLogP3.58
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline (CID 2563217) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline?
The InChIKey is OFNPELLMHJTTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c31-35(32,20-10-11-23-24(18-20)34-17-16-33-23)30-14-12-29(13-15-30)26-21-8-4-5-9-22(21)27-25(28-26)19-6-2-1-3-7-19/h1-11,18H,12-17H2.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline has a molecular weight of 488.57 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline is sourced from PubChem (CID 2563217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).