3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C24H25N3O2S — CID 10202241

IUPAC3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C24H25N3O2S/c28-30(29)25-23-8-4-5-9-24(23)27(30)22-14-16-26(17-15-22)18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-13,22,25H,14-18H2
InChIKeyCKYJBUXLZYWQHH-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.49
Rot. Bonds4

About 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 10202241) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID10202241
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C24H25N3O2S/c28-30(29)25-23-8-4-5-9-24(23)27(30)22-14-16-26(17-15-22)18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-13,22,25H,14-18H2
InChIKeyCKYJBUXLZYWQHH-UHFFFAOYSA-N
XLogP4.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 10202241) is 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is CKYJBUXLZYWQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-30(29)25-23-8-4-5-9-24(23)27(30)22-14-16-26(17-15-22)18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-13,22,25H,14-18H2.
What are the key properties of 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 419.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 10202241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).