N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C19H20ClN5OS — CID 8917136

IUPACN-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C19H20ClN5OS/c1-13-5-3-6-14(2)18(13)25-19(22-23-24-25)27-12-17(26)21-10-9-15-7-4-8-16(20)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,26)
InChIKeyIMNQSELPAYJUCM-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.38
Rot. Bonds7

About N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8917136) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8917136
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C19H20ClN5OS/c1-13-5-3-6-14(2)18(13)25-19(22-23-24-25)27-12-17(26)21-10-9-15-7-4-8-16(20)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,26)
InChIKeyIMNQSELPAYJUCM-UHFFFAOYSA-N
XLogP3.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7660850
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1262807
N-(2-phenylethyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4211934
N-[(3-chlorophenyl)methyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798952
N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661613
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7533110
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 17414298
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 8628892
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 42067738
N-[2-(3-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 26569763
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8917136) is N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is IMNQSELPAYJUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-13-5-3-6-14(2)18(13)25-19(22-23-24-25)27-12-17(26)21-10-9-15-7-4-8-16(20)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 401.92 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8917136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).