2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide

C18H18BrN5O2S — CID 112773571

IUPAC2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nnnn1-c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN5O2S/c1-3-26-16-7-5-4-6-15(16)20-17(25)12(2)27-18-21-22-23-24(18)14-10-8-13(19)9-11-14/h4-12H,3H2,1-2H3,(H,20,25)
InChIKeyCLJUEUUGEVKQIR-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.94
Rot. Bonds7

About 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide (PubChem CID 112773571) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
PubChem CID112773571
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nnnn1-c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN5O2S/c1-3-26-16-7-5-4-6-15(16)20-17(25)12(2)27-18-21-22-23-24(18)14-10-8-13(19)9-11-14/h4-12H,3H2,1-2H3,(H,20,25)
InChIKeyCLJUEUUGEVKQIR-UHFFFAOYSA-N
XLogP3.94
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(2-ethoxyphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464651
(2R)-N-(2-chlorophenyl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464828
(2S)-N-(4-bromophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762355
(2R)-N-[2-(difluoromethoxy)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274459
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407787
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7455244
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 55368874
N-(2-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46629614
N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16537001
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 16535787
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 51234406
(2S)-N-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464745

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide (CID 112773571) is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)C(C)Sc1nnnn1-c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide?
The InChIKey is CLJUEUUGEVKQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c1-3-26-16-7-5-4-6-15(16)20-17(25)12(2)27-18-21-22-23-24(18)14-10-8-13(19)9-11-14/h4-12H,3H2,1-2H3,(H,20,25).
What are the key properties of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide?
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide has a molecular weight of 448.35 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 112773571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).