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

C18H18N2O3S — CID 1430226

IUPAC2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C18H18N2O3S/c21-24(22,15-6-2-1-3-7-15)20-12-10-14(11-13-20)18-19-16-8-4-5-9-17(16)23-18/h1-9,14H,10-13H2
InChIKeyASNIDDFZZDTYKC-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.40
Rot. Bonds3

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

2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole (PubChem CID 1430226) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole
PubChem CID1430226
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C18H18N2O3S/c21-24(22,15-6-2-1-3-7-15)20-12-10-14(11-13-20)18-19-16-8-4-5-9-17(16)23-18/h1-9,14H,10-13H2
InChIKeyASNIDDFZZDTYKC-UHFFFAOYSA-N
XLogP3.40
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole (CID 1430226) is 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole is O=S(=O)(c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is ASNIDDFZZDTYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-24(22,15-6-2-1-3-7-15)20-12-10-14(11-13-20)18-19-16-8-4-5-9-17(16)23-18/h1-9,14H,10-13H2.
What are the key properties of 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole?
2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 342.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 1430226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).