6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole

C21H19N3O3S — CID 24783296

IUPAC6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole
SMILESO=S(=O)(c1ccc2nc(N3CCNCC3)oc2c1)c1cccc2ccccc12
InChIInChI=1S/C21H19N3O3S/c25-28(26,20-7-3-5-15-4-1-2-6-17(15)20)16-8-9-18-19(14-16)27-21(23-18)24-12-10-22-11-13-24/h1-9,14,22H,10-13H2
InChIKeyXIXJSYHSMPCRSE-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.22
Rot. Bonds3

About 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole

6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole (PubChem CID 24783296) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole
PubChem CID24783296
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole
SMILESO=S(=O)(c1ccc2nc(N3CCNCC3)oc2c1)c1cccc2ccccc12
InChIInChI=1S/C21H19N3O3S/c25-28(26,20-7-3-5-15-4-1-2-6-17(15)20)16-8-9-18-19(14-16)27-21(23-18)24-12-10-22-11-13-24/h1-9,14,22H,10-13H2
InChIKeyXIXJSYHSMPCRSE-UHFFFAOYSA-N
XLogP3.22
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole?
The IUPAC name of 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole (CID 24783296) is 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole.
What is the SMILES notation for 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole?
The canonical SMILES for 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole is O=S(=O)(c1ccc2nc(N3CCNCC3)oc2c1)c1cccc2ccccc12.
What is the InChIKey of 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole?
The InChIKey is XIXJSYHSMPCRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-28(26,20-7-3-5-15-4-1-2-6-17(15)20)16-8-9-18-19(14-16)27-21(23-18)24-12-10-22-11-13-24/h1-9,14,22H,10-13H2.
What are the key properties of 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole?
6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole has a molecular weight of 393.47 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-1-ylsulfonyl-2-piperazin-1-yl-1,3-benzoxazole is sourced from PubChem (CID 24783296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).