4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine

C22H22BrNO2S2 — CID 2823162

IUPAC4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H22BrNO2S2/c23-20-11-12-21(27-20)28(25,26)24-15-13-19(14-16-24)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19,22H,13-16H2
InChIKeyXQLNIFRHALAHRL-UHFFFAOYSA-N
MW476.46 g/mol
LogP5.74
Rot. Bonds5

About 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine

4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine (PubChem CID 2823162) has the molecular formula C22H22BrNO2S2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine
PubChem CID2823162
Molecular FormulaC22H22BrNO2S2
Molecular Weight476.46 g/mol
Exact Mass475.03
IUPAC Name4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H22BrNO2S2/c23-20-11-12-21(27-20)28(25,26)24-15-13-19(14-16-24)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19,22H,13-16H2
InChIKeyXQLNIFRHALAHRL-UHFFFAOYSA-N
XLogP5.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine?
The IUPAC name of 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine (CID 2823162) is 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine.
What is the SMILES notation for 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine?
The canonical SMILES for 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine is O=S(=O)(c1ccc(Br)s1)N1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine?
The InChIKey is XQLNIFRHALAHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO2S2/c23-20-11-12-21(27-20)28(25,26)24-15-13-19(14-16-24)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,19,22H,13-16H2.
What are the key properties of 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine?
4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine has a molecular weight of 476.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine is sourced from PubChem (CID 2823162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).