2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole

C18H16Cl2N2O3S — CID 154724215

IUPAC2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1)N1CCC(c2nc3cc(Cl)cc(Cl)c3o2)CC1
InChIInChI=1S/C18H16Cl2N2O3S/c19-13-10-15(20)17-16(11-13)21-18(25-17)12-6-8-22(9-7-12)26(23,24)14-4-2-1-3-5-14/h1-5,10-12H,6-9H2
InChIKeyPAMFHZRCFLDCOJ-UHFFFAOYSA-N
MW411.31 g/mol
LogP4.70
Rot. Bonds3

About 2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole

2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole (PubChem CID 154724215) has the molecular formula C18H16Cl2N2O3S and a molecular weight of 411.31 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole
PubChem CID154724215
Molecular FormulaC18H16Cl2N2O3S
Molecular Weight411.31 g/mol
Exact Mass410.03
IUPAC Name2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1)N1CCC(c2nc3cc(Cl)cc(Cl)c3o2)CC1
InChIInChI=1S/C18H16Cl2N2O3S/c19-13-10-15(20)17-16(11-13)21-18(25-17)12-6-8-22(9-7-12)26(23,24)14-4-2-1-3-5-14/h1-5,10-12H,6-9H2
InChIKeyPAMFHZRCFLDCOJ-UHFFFAOYSA-N
XLogP4.70
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.70
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]-5,7-dichloro-1,3-benzoxazole?
The IUPAC name of 2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole (CID 154724215) is 2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole is O=S(=O)(c1ccccc1)N1CCC(c2nc3cc(Cl)cc(Cl)c3o2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole?
The InChIKey is PAMFHZRCFLDCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S/c19-13-10-15(20)17-16(11-13)21-18(25-17)12-6-8-22(9-7-12)26(23,24)14-4-2-1-3-5-14/h1-5,10-12H,6-9H2.
What are the key properties of 2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole?
2-[1-(benzenesulfonyl)piperidin-4-yl]-5,7-dichloro-1,3-benzoxazole has a molecular weight of 411.31 g/mol, XLogP of 4.70, 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]-5,7-dichloro-1,3-benzoxazole is sourced from PubChem (CID 154724215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).