1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile

C18H16N4O2S2 — CID 5012397

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H16N4O2S2/c19-13-18(14-5-2-1-3-6-14)9-11-22(12-10-18)26(23,24)16-8-4-7-15-17(16)21-25-20-15/h1-8H,9-12H2
InChIKeyCKLWBEVWXXEFSM-UHFFFAOYSA-N
MW384.49 g/mol
LogP2.94
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile (PubChem CID 5012397) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile
PubChem CID5012397
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H16N4O2S2/c19-13-18(14-5-2-1-3-6-14)9-11-22(12-10-18)26(23,24)16-8-4-7-15-17(16)21-25-20-15/h1-8H,9-12H2
InChIKeyCKLWBEVWXXEFSM-UHFFFAOYSA-N
XLogP2.94
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile (CID 5012397) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile?
The InChIKey is CKLWBEVWXXEFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c19-13-18(14-5-2-1-3-6-14)9-11-22(12-10-18)26(23,24)16-8-4-7-15-17(16)21-25-20-15/h1-8H,9-12H2.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile has a molecular weight of 384.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 5012397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).