3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole

C17H17N3O3S — CID 118715356

IUPAC3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole
SMILESO=S(=O)(c1ccccc1)N1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C17H17N3O3S/c21-24(22,14-6-2-1-3-7-14)20-12-10-19(11-13-20)17-15-8-4-5-9-16(15)23-18-17/h1-9H,10-13H2
InChIKeyLFFHBDFEHPUUQU-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.34
Rot. Bonds3

About 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole

3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole (PubChem CID 118715356) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole
PubChem CID118715356
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole
SMILESO=S(=O)(c1ccccc1)N1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C17H17N3O3S/c21-24(22,14-6-2-1-3-7-14)20-12-10-19(11-13-20)17-15-8-4-5-9-16(15)23-18-17/h1-9H,10-13H2
InChIKeyLFFHBDFEHPUUQU-UHFFFAOYSA-N
XLogP2.34
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole?
The IUPAC name of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole (CID 118715356) is 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole is O=S(=O)(c1ccccc1)N1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole?
The InChIKey is LFFHBDFEHPUUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-24(22,14-6-2-1-3-7-14)20-12-10-19(11-13-20)17-15-8-4-5-9-16(15)23-18-17/h1-9H,10-13H2.
What are the key properties of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole?
3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole has a molecular weight of 343.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 118715356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).