N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

C19H19ClFN5OS — CID 42068269

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C19H19ClFN5OS/c1-12-6-4-7-13(2)18(12)26-19(22-23-24-26)28-11-17(27)25(3)10-14-15(20)8-5-9-16(14)21/h4-9H,10-11H2,1-3H3
InChIKeyNLHGCMNOOTUILG-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.82
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (PubChem CID 42068269) has the molecular formula C19H19ClFN5OS and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
PubChem CID42068269
Molecular FormulaC19H19ClFN5OS
Molecular Weight419.91 g/mol
Exact Mass419.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C19H19ClFN5OS/c1-12-6-4-7-13(2)18(12)26-19(22-23-24-26)28-11-17(27)25(3)10-14-15(20)8-5-9-16(14)21/h4-9H,10-11H2,1-3H3
InChIKeyNLHGCMNOOTUILG-UHFFFAOYSA-N
XLogP3.82
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (CID 42068269) is N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The InChIKey is NLHGCMNOOTUILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5OS/c1-12-6-4-7-13(2)18(12)26-19(22-23-24-26)28-11-17(27)25(3)10-14-15(20)8-5-9-16(14)21/h4-9H,10-11H2,1-3H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide has a molecular weight of 419.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 42068269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).