1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine

C21H23F2N5O2S — CID 23499475

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cn2cnnn2)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H23F2N5O2S/c22-18-4-3-17(21(23)13-18)7-10-27-11-8-20(9-12-27)31(29,30)19-5-1-16(2-6-19)14-28-15-24-25-26-28/h1-6,13,15,20H,7-12,14H2
InChIKeyIETDMPFIJSAIEG-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.48
Rot. Bonds7

About 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine

1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine (PubChem CID 23499475) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine
PubChem CID23499475
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cn2cnnn2)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H23F2N5O2S/c22-18-4-3-17(21(23)13-18)7-10-27-11-8-20(9-12-27)31(29,30)19-5-1-16(2-6-19)14-28-15-24-25-26-28/h1-6,13,15,20H,7-12,14H2
InChIKeyIETDMPFIJSAIEG-UHFFFAOYSA-N
XLogP2.48
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chlorophenyl)sulfonyl-1-[2-(2,4-difluorophenyl)ethyl]piperidine
CID 11825520
1-[2-(2,4-difluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperidine;hydrochloride
CID 141037006
1-[2-(2,4-difluorophenyl)ethyl]tetrazole
CID 166395215
2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylphenol;hydrochloride
CID 141037088
N-cyclopropyl-4-[[5-[(2,4-difluorophenyl)methyl]tetrazol-1-yl]methyl]benzenesulfonamide
CID 146098808
1-[2-(2,4-difluorophenyl)ethyl]-3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine;hydrochloride
CID 11654750
4-(2-chlorophenyl)sulfonyl-1-[2-(4-fluorophenyl)ethyl]piperidine;hydrochloride
CID 141037067
4-(4-fluorophenyl)sulfonyl-1-(2-methylpropyl)piperidine
CID 174897155
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 46052093
4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 71808840

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine (CID 23499475) is 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine is O=S(=O)(c1ccc(Cn2cnnn2)cc1)C1CCN(CCc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine?
The InChIKey is IETDMPFIJSAIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c22-18-4-3-17(21(23)13-18)7-10-27-11-8-20(9-12-27)31(29,30)19-5-1-16(2-6-19)14-28-15-24-25-26-28/h1-6,13,15,20H,7-12,14H2.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine?
1-[2-(2,4-difluorophenyl)ethyl]-4-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine has a molecular weight of 447.51 g/mol, XLogP of 2.48, 7 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-[4-(tetrazol-1-ylmethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 23499475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).