1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine

C21H22F3N5O2S — CID 69370172

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine
SMILESCn1nnc(-c2ccc(S(=O)(=O)C3(F)CCN(CCc4ccc(F)cc4F)CC3)cc2)n1
InChIInChI=1S/C21H22F3N5O2S/c1-28-26-20(25-27-28)16-3-6-18(7-4-16)32(30,31)21(24)9-12-29(13-10-21)11-8-15-2-5-17(22)14-19(15)23/h2-7,14H,8-13H2,1H3
InChIKeyBMIKELLDKFJAPA-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine

1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine (PubChem CID 69370172) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine
PubChem CID69370172
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine
SMILESCn1nnc(-c2ccc(S(=O)(=O)C3(F)CCN(CCc4ccc(F)cc4F)CC3)cc2)n1
InChIInChI=1S/C21H22F3N5O2S/c1-28-26-20(25-27-28)16-3-6-18(7-4-16)32(30,31)21(24)9-12-29(13-10-21)11-8-15-2-5-17(22)14-19(15)23/h2-7,14H,8-13H2,1H3
InChIKeyBMIKELLDKFJAPA-UHFFFAOYSA-N
XLogP2.93
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine (CID 69370172) is 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine is Cn1nnc(-c2ccc(S(=O)(=O)C3(F)CCN(CCc4ccc(F)cc4F)CC3)cc2)n1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine?
The InChIKey is BMIKELLDKFJAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-28-26-20(25-27-28)16-3-6-18(7-4-16)32(30,31)21(24)9-12-29(13-10-21)11-8-15-2-5-17(22)14-19(15)23/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine?
1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine has a molecular weight of 465.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 69370172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).