2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide

C17H14ClFN6O2S — CID 2810536

IUPAC2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C17H14ClFN6O2S/c1-10(26)20-11-3-2-4-13(7-11)25-23-17(22-24-25)28-9-16(27)21-12-5-6-15(19)14(18)8-12/h2-8H,9H2,1H3,(H,20,26)(H,21,27)
InChIKeyNIWRZNPQACMKRY-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.14
Rot. Bonds6

About 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide

2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 2810536) has the molecular formula C17H14ClFN6O2S and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID2810536
Molecular FormulaC17H14ClFN6O2S
Molecular Weight420.86 g/mol
Exact Mass420.06
IUPAC Name2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)c1
InChIInChI=1S/C17H14ClFN6O2S/c1-10(26)20-11-3-2-4-13(7-11)25-23-17(22-24-25)28-9-16(27)21-12-5-6-15(19)14(18)8-12/h2-8H,9H2,1H3,(H,20,26)(H,21,27)
InChIKeyNIWRZNPQACMKRY-UHFFFAOYSA-N
XLogP3.14
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide (CID 2810536) is 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide is CC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)c1.
What is the InChIKey of 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is NIWRZNPQACMKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6O2S/c1-10(26)20-11-3-2-4-13(7-11)25-23-17(22-24-25)28-9-16(27)21-12-5-6-15(19)14(18)8-12/h2-8H,9H2,1H3,(H,20,26)(H,21,27).
What are the key properties of 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide?
2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 420.86 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 2810536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).