5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole

C18H13ClN4O2S2 — CID 161391140

IUPAC5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole
SMILESO=S(=O)(Cc1cccc(-c2nn[nH]n2)c1)c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C18H13ClN4O2S2/c19-15-7-2-1-6-14(15)16-8-9-17(26-16)27(24,25)11-12-4-3-5-13(10-12)18-20-22-23-21-18/h1-10H,11H2,(H,20,21,22,23)
InChIKeyVSZROYVKSKWZBE-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.22
Rot. Bonds5

About 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole

5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole (PubChem CID 161391140) has the molecular formula C18H13ClN4O2S2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole
PubChem CID161391140
Molecular FormulaC18H13ClN4O2S2
Molecular Weight416.92 g/mol
Exact Mass416.02
IUPAC Name5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole
SMILESO=S(=O)(Cc1cccc(-c2nn[nH]n2)c1)c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C18H13ClN4O2S2/c19-15-7-2-1-6-14(15)16-8-9-17(26-16)27(24,25)11-12-4-3-5-13(10-12)18-20-22-23-21-18/h1-10H,11H2,(H,20,21,22,23)
InChIKeyVSZROYVKSKWZBE-UHFFFAOYSA-N
XLogP4.22
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole (CID 161391140) is 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole is O=S(=O)(Cc1cccc(-c2nn[nH]n2)c1)c1ccc(-c2ccccc2Cl)s1.
What is the InChIKey of 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole?
The InChIKey is VSZROYVKSKWZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S2/c19-15-7-2-1-6-14(15)16-8-9-17(26-16)27(24,25)11-12-4-3-5-13(10-12)18-20-22-23-21-18/h1-10H,11H2,(H,20,21,22,23).
What are the key properties of 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole?
5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole has a molecular weight of 416.92 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 161391140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).