N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H18ClN5O3S — CID 34529736

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5O3S/c1-26-16-5-3-2-4-15(16)24-18(21-22-23-24)28-12-17(25)20-10-11-27-14-8-6-13(19)7-9-14/h2-9H,10-12H2,1H3,(H,20,25)
InChIKeyMNRBBTDTECMEHB-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.61
Rot. Bonds9

About N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 34529736) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID34529736
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5O3S/c1-26-16-5-3-2-4-15(16)24-18(21-22-23-24)28-12-17(25)20-10-11-27-14-8-6-13(19)7-9-14/h2-9H,10-12H2,1H3,(H,20,25)
InChIKeyMNRBBTDTECMEHB-UHFFFAOYSA-N
XLogP2.61
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398
N-[2-(2-methoxyphenoxy)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8682552
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3537880
N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693582
N-[2-(4-chlorophenoxy)ethyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132445
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8828725
N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16554838
N-(4-chlorophenyl)-2-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 55399673
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4899477
N-(3-fluoro-4-methylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5141094
N-(2,6-difluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536120
N-[2-(4-chlorophenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 9007896

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 34529736) is N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccccc1-n1nnnc1SCC(=O)NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is MNRBBTDTECMEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-26-16-5-3-2-4-15(16)24-18(21-22-23-24)28-12-17(25)20-10-11-27-14-8-6-13(19)7-9-14/h2-9H,10-12H2,1H3,(H,20,25).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 419.89 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 34529736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).