4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine

C20H22N4O4S2 — CID 90592493

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine
SMILESCn1cnnc1S(=O)(=O)C1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIInChI=1S/C20H22N4O4S2/c1-23-15-21-22-20(23)29(25,26)18-10-12-24(13-11-18)30(27,28)19-9-5-8-17(14-19)16-6-3-2-4-7-16/h2-9,14-15,18H,10-13H2,1H3
InChIKeyCOGSKESSFUHECH-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.11
Rot. Bonds5

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine

4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine (PubChem CID 90592493) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine
PubChem CID90592493
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine
SMILESCn1cnnc1S(=O)(=O)C1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIInChI=1S/C20H22N4O4S2/c1-23-15-21-22-20(23)29(25,26)18-10-12-24(13-11-18)30(27,28)19-9-5-8-17(14-19)16-6-3-2-4-7-16/h2-9,14-15,18H,10-13H2,1H3
InChIKeyCOGSKESSFUHECH-UHFFFAOYSA-N
XLogP2.11
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine (CID 90592493) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine is Cn1cnnc1S(=O)(=O)C1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine?
The InChIKey is COGSKESSFUHECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-23-15-21-22-20(23)29(25,26)18-10-12-24(13-11-18)30(27,28)19-9-5-8-17(14-19)16-6-3-2-4-7-16/h2-9,14-15,18H,10-13H2,1H3.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine has a molecular weight of 446.55 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-(3-phenylphenyl)sulfonylpiperidine is sourced from PubChem (CID 90592493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).