2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole

C16H15FN4O2S — CID 47051251

IUPAC2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole
SMILESO=S(=O)(CCCn1nnc(-c2cccc(F)c2)n1)c1ccccc1
InChIInChI=1S/C16H15FN4O2S/c17-14-7-4-6-13(12-14)16-18-20-21(19-16)10-5-11-24(22,23)15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2
InChIKeyLFPOVLKYBDCJLN-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.34
Rot. Bonds6

About 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole

2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole (PubChem CID 47051251) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole
PubChem CID47051251
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole
SMILESO=S(=O)(CCCn1nnc(-c2cccc(F)c2)n1)c1ccccc1
InChIInChI=1S/C16H15FN4O2S/c17-14-7-4-6-13(12-14)16-18-20-21(19-16)10-5-11-24(22,23)15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2
InChIKeyLFPOVLKYBDCJLN-UHFFFAOYSA-N
XLogP2.34
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-{2-[(4-Methylphenyl)methyl](1,2,3,4-tetraazol-5-yl)}-4-methylthiobenzene
CID 892736
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CID 137499784
4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]-N-methyl-benzenesulfonamide
CID 137500400
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-(4-chlorophenyl)tetrazole
CID 41908566
2-[2-(Benzenesulfonyl)ethyl]-5-phenyltetrazole
CID 60592759
2-[2-(Benzenesulfonyl)ethyl]-5-(2-chlorophenyl)tetrazole
CID 134131852
2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethane-1-sulfonyl fluoride
CID 16227082
3-(3-Fluoropropyl)-6-[4-(methylsulfonyl)phenyl]-1,2,4,5-tetrazine
CID 169409434
2-benzyl-5-(4-(methylsulfonyl)phenyl)-2H-tetrazole
CID 2986356
5-(4-Fluoro-3-methylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]tetrazole
CID 136517514

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole (CID 47051251) is 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole is O=S(=O)(CCCn1nnc(-c2cccc(F)c2)n1)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole?
The InChIKey is LFPOVLKYBDCJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c17-14-7-4-6-13(12-14)16-18-20-21(19-16)10-5-11-24(22,23)15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole?
2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole has a molecular weight of 346.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole is sourced from PubChem (CID 47051251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).