[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride

C17H17Cl2N3O3S — CID 44665974

IUPAC[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(Cl)c2)o1
InChIInChI=1S/C17H16ClN3O3S.ClH/c18-14-8-4-7-13(9-14)11-25(22,23)17-21-20-16(24-17)15(19)10-12-5-2-1-3-6-12;/h1-9,15H,10-11,19H2;1H/t15-;/m0./s1
InChIKeyJENCFSSTDNEFNG-RSAXXLAASA-N
MW414.31 g/mol
LogP-0.77
Rot. Bonds6

About [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride

[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride (PubChem CID 44665974) has the molecular formula C17H17Cl2N3O3S and a molecular weight of 414.31 g/mol. Its IUPAC name is [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride
PubChem CID44665974
Molecular FormulaC17H17Cl2N3O3S
Molecular Weight414.31 g/mol
Exact Mass413.04
IUPAC Name[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(Cl)c2)o1
InChIInChI=1S/C17H16ClN3O3S.ClH/c18-14-8-4-7-13(9-14)11-25(22,23)17-21-20-16(24-17)15(19)10-12-5-2-1-3-6-12;/h1-9,15H,10-11,19H2;1H/t15-;/m0./s1
InChIKeyJENCFSSTDNEFNG-RSAXXLAASA-N
XLogP-0.77
TPSA100.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride 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

1-[[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propylurea
CID 9189834
1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 3905954
[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride
CID 44664430
N-[(1S)-1-(5-ethylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]ethanesulfonamide
CID 9185655
(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride
CID 663815
[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 4917426
2-benzylsulfonyl-5-methyl-1,3,4-oxadiazole
CID 167434648
1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 663816
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
2-chloro-N-[(1S)-1-(5-ethylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]acetamide
CID 9185725
N-[(1S)-1-(5-ethylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]propane-1-sulfonamide
CID 9185661
N-[2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-2-methylpropanamide
CID 9190069

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride?
The IUPAC name of [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride (CID 44665974) is [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride?
The canonical SMILES for [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride is [Cl-].[NH3+][C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(Cl)c2)o1.
What is the InChIKey of [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride?
The InChIKey is JENCFSSTDNEFNG-RSAXXLAASA-N. The full InChI is InChI=1S/C17H16ClN3O3S.ClH/c18-14-8-4-7-13(9-14)11-25(22,23)17-21-20-16(24-17)15(19)10-12-5-2-1-3-6-12;/h1-9,15H,10-11,19H2;1H/t15-;/m0./s1.
What are the key properties of [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride?
[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride has a molecular weight of 414.31 g/mol, XLogP of -0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride is sourced from PubChem (CID 44665974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).