N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

C18H17ClFN5O2S — CID 16537001

IUPACN-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCCOc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFN5O2S/c1-3-27-16-7-5-4-6-15(16)25-18(22-23-24-25)28-11(2)17(26)21-14-9-8-12(20)10-13(14)19/h4-11H,3H2,1-2H3,(H,21,26)
InChIKeyMMTLFGGAKOXEQC-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.97
Rot. Bonds7

About N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 16537001) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID16537001
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCCOc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFN5O2S/c1-3-27-16-7-5-4-6-15(16)25-18(22-23-24-25)28-11(2)17(26)21-14-9-8-12(20)10-13(14)19/h4-11H,3H2,1-2H3,(H,21,26)
InChIKeyMMTLFGGAKOXEQC-UHFFFAOYSA-N
XLogP3.97
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7459177
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
N-(2-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650689
N-(2-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16535777
N-carbamoyl-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4579692
(2R)-N-(2-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615777
(2R)-N-(3-acetylphenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613776
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234640
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43026065
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613940
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46642387
(2R)-2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 42108952

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 16537001) is N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is CCOc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is MMTLFGGAKOXEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c1-3-27-16-7-5-4-6-15(16)25-18(22-23-24-25)28-11(2)17(26)21-14-9-8-12(20)10-13(14)19/h4-11H,3H2,1-2H3,(H,21,26).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 421.89 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 16537001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).