3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole

C18H19N3O3S — CID 118715357

IUPAC3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole
SMILESCc1ccc(S(=O)(=O)N2CCN(c3noc4ccccc34)CC2)cc1
InChIInChI=1S/C18H19N3O3S/c1-14-6-8-15(9-7-14)25(22,23)21-12-10-20(11-13-21)18-16-4-2-3-5-17(16)24-19-18/h2-9H,10-13H2,1H3
InChIKeyLMQVEKPBOWHQGM-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.65
Rot. Bonds3

About 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole

3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole (PubChem CID 118715357) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole
PubChem CID118715357
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole
SMILESCc1ccc(S(=O)(=O)N2CCN(c3noc4ccccc34)CC2)cc1
InChIInChI=1S/C18H19N3O3S/c1-14-6-8-15(9-7-14)25(22,23)21-12-10-20(11-13-21)18-16-4-2-3-5-17(16)24-19-18/h2-9H,10-13H2,1H3
InChIKeyLMQVEKPBOWHQGM-UHFFFAOYSA-N
XLogP2.65
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole?
The IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole (CID 118715357) is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole is Cc1ccc(S(=O)(=O)N2CCN(c3noc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole?
The InChIKey is LMQVEKPBOWHQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-14-6-8-15(9-7-14)25(22,23)21-12-10-20(11-13-21)18-16-4-2-3-5-17(16)24-19-18/h2-9H,10-13H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole?
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole has a molecular weight of 357.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 118715357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).