N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide

C17H15BrClN5O2S — CID 46572571

IUPACN-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SCCOc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C17H15BrClN5O2S/c1-11(25)20-13-3-2-4-14(10-13)24-17(21-22-23-24)27-8-7-26-16-6-5-12(19)9-15(16)18/h2-6,9-10H,7-8H2,1H3,(H,20,25)
InChIKeyGYSXNSKRJMYEEX-UHFFFAOYSA-N
MW468.76 g/mol
LogP4.21
Rot. Bonds7

About N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide

N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide (PubChem CID 46572571) has the molecular formula C17H15BrClN5O2S and a molecular weight of 468.76 g/mol. Its IUPAC name is N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
PubChem CID46572571
Molecular FormulaC17H15BrClN5O2S
Molecular Weight468.76 g/mol
Exact Mass466.98
IUPAC NameN-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SCCOc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C17H15BrClN5O2S/c1-11(25)20-13-3-2-4-14(10-13)24-17(21-22-23-24)27-8-7-26-16-6-5-12(19)9-15(16)18/h2-6,9-10H,7-8H2,1H3,(H,20,25)
InChIKeyGYSXNSKRJMYEEX-UHFFFAOYSA-N
XLogP4.21
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.76
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[5-[2-(4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572642
N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 46572679
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861502
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46572572
N-(3-chloro-4-methylphenyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8858057
N-(3-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1328619
1-[3-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 8858539
N-(3-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7562846
2-(2-chloro-6-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]acetamide
CID 38679864

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide (CID 46572571) is N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2nnnc2SCCOc2ccc(Cl)cc2Br)c1.
What is the InChIKey of N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The InChIKey is GYSXNSKRJMYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN5O2S/c1-11(25)20-13-3-2-4-14(10-13)24-17(21-22-23-24)27-8-7-26-16-6-5-12(19)9-15(16)18/h2-6,9-10H,7-8H2,1H3,(H,20,25).
What are the key properties of N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide has a molecular weight of 468.76 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 46572571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).