1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine

C20H21FN4O2S — CID 91905033

IUPAC1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1cc(S(=O)(=O)N2CCC(n3cnnc3-c3ccccc3)CC2)ccc1F
InChIInChI=1S/C20H21FN4O2S/c1-15-13-18(7-8-19(15)21)28(26,27)24-11-9-17(10-12-24)25-14-22-23-20(25)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12H2,1H3
InChIKeyHXQOGFXDEJXXOQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.42
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine

1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine (PubChem CID 91905033) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
PubChem CID91905033
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1cc(S(=O)(=O)N2CCC(n3cnnc3-c3ccccc3)CC2)ccc1F
InChIInChI=1S/C20H21FN4O2S/c1-15-13-18(7-8-19(15)21)28(26,27)24-11-9-17(10-12-24)25-14-22-23-20(25)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12H2,1H3
InChIKeyHXQOGFXDEJXXOQ-UHFFFAOYSA-N
XLogP3.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine (CID 91905033) is 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine is Cc1cc(S(=O)(=O)N2CCC(n3cnnc3-c3ccccc3)CC2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is HXQOGFXDEJXXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-15-13-18(7-8-19(15)21)28(26,27)24-11-9-17(10-12-24)25-14-22-23-20(25)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12H2,1H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 400.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 91905033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).