2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole

C17H14F4N4O2S — CID 47500778

IUPAC2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESO=S(=O)(CCCn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C17H14F4N4O2S/c18-14-5-7-15(8-6-14)28(26,27)10-2-9-25-23-16(22-24-25)12-3-1-4-13(11-12)17(19,20)21/h1,3-8,11H,2,9-10H2
InChIKeySRIDIMDSALXEBB-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.36
Rot. Bonds6

About 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole

2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole (PubChem CID 47500778) has the molecular formula C17H14F4N4O2S and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
PubChem CID47500778
Molecular FormulaC17H14F4N4O2S
Molecular Weight414.38 g/mol
Exact Mass414.08
IUPAC Name2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESO=S(=O)(CCCn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C17H14F4N4O2S/c18-14-5-7-15(8-6-14)28(26,27)10-2-9-25-23-16(22-24-25)12-3-1-4-13(11-12)17(19,20)21/h1,3-8,11H,2,9-10H2
InChIKeySRIDIMDSALXEBB-UHFFFAOYSA-N
XLogP3.36
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,4-Difluorophenyl)ethyl]-4-[4-(2-methyltetrazol-5-yl)-phenylsulphonyl]piperidine
CID 23499485
S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate
CID 2745011
2-[2-(Benzenesulfonyl)ethyl]-5-phenyltetrazole
CID 60592759
2-benzyl-5-(4-(methylsulfonyl)phenyl)-2H-tetrazole
CID 2986356
5-(4-Fluoro-3-methylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]tetrazole
CID 136517514
5-[3-[3-(4-Fluorophenyl)prop-1-ynyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]tetrazole
CID 68977252
1-[2-(2,4-Difluorophenyl)ethyl]-4-fluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]sulfonylpiperidine
CID 69370172
4-[2-[(4-Fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 137499934
5-[3-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole
CID 153492340
5-[3-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole
CID 153492359
5-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]phenyl]-2H-tetrazole
CID 157512977
5-[5-Ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
CID 158352900

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole (CID 47500778) is 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole is O=S(=O)(CCCn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is SRIDIMDSALXEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O2S/c18-14-5-7-15(8-6-14)28(26,27)10-2-9-25-23-16(22-24-25)12-3-1-4-13(11-12)17(19,20)21/h1,3-8,11H,2,9-10H2.
What are the key properties of 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 414.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 47500778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).