5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole

C17H17ClN4O3S — CID 67947493

IUPAC5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole
SMILESO=S(=O)(CCCc1ccc(OCc2nn[nH]n2)cc1)c1ccccc1Cl
InChIInChI=1S/C17H17ClN4O3S/c18-15-5-1-2-6-16(15)26(23,24)11-3-4-13-7-9-14(10-8-13)25-12-17-19-21-22-20-17/h1-2,5-10H,3-4,11-12H2,(H,19,20,21,22)
InChIKeyDBXKZNXWPSWNCL-UHFFFAOYSA-N
MW392.87 g/mol
LogP2.84
Rot. Bonds8

About 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole

5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole (PubChem CID 67947493) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole
PubChem CID67947493
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Name5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole
SMILESO=S(=O)(CCCc1ccc(OCc2nn[nH]n2)cc1)c1ccccc1Cl
InChIInChI=1S/C17H17ClN4O3S/c18-15-5-1-2-6-16(15)26(23,24)11-3-4-13-7-9-14(10-8-13)25-12-17-19-21-22-20-17/h1-2,5-10H,3-4,11-12H2,(H,19,20,21,22)
InChIKeyDBXKZNXWPSWNCL-UHFFFAOYSA-N
XLogP2.84
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole?
The IUPAC name of 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole (CID 67947493) is 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole is O=S(=O)(CCCc1ccc(OCc2nn[nH]n2)cc1)c1ccccc1Cl.
What is the InChIKey of 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole?
The InChIKey is DBXKZNXWPSWNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c18-15-5-1-2-6-16(15)26(23,24)11-3-4-13-7-9-14(10-8-13)25-12-17-19-21-22-20-17/h1-2,5-10H,3-4,11-12H2,(H,19,20,21,22).
What are the key properties of 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole?
5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole has a molecular weight of 392.87 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(2-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-2H-tetrazole is sourced from PubChem (CID 67947493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).