2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C17H14ClN5O3S — CID 1265630

IUPAC2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14ClN5O3S/c18-12-3-1-2-4-13(12)23-17(20-21-22-23)27-10-16(24)19-11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9H,7-8,10H2,(H,19,24)
InChIKeyZZPQJNOQWWXZFH-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.82
Rot. Bonds5

About 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 1265630) has the molecular formula C17H14ClN5O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID1265630
Molecular FormulaC17H14ClN5O3S
Molecular Weight403.85 g/mol
Exact Mass403.05
IUPAC Name2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14ClN5O3S/c18-12-3-1-2-4-13(12)23-17(20-21-22-23)27-10-16(24)19-11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9H,7-8,10H2,(H,19,24)
InChIKeyZZPQJNOQWWXZFH-UHFFFAOYSA-N
XLogP2.82
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 1265630) is 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is ZZPQJNOQWWXZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3S/c18-12-3-1-2-4-13(12)23-17(20-21-22-23)27-10-16(24)19-11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9H,7-8,10H2,(H,19,24).
What are the key properties of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 403.85 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 1265630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).