2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone

C20H19Cl2N5OS — CID 155967246

IUPAC2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(C(Sc1cc(Cl)ccc1Cl)c1ccccc1)N1CCC(Cc2nn[nH]n2)C1
InChIInChI=1S/C20H19Cl2N5OS/c21-15-6-7-16(22)17(11-15)29-19(14-4-2-1-3-5-14)20(28)27-9-8-13(12-27)10-18-23-25-26-24-18/h1-7,11,13,19H,8-10,12H2,(H,23,24,25,26)
InChIKeyYOGMIJKEXQGUPT-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.43
Rot. Bonds6

About 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone

2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 155967246) has the molecular formula C20H19Cl2N5OS and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID155967246
Molecular FormulaC20H19Cl2N5OS
Molecular Weight448.38 g/mol
Exact Mass447.07
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(C(Sc1cc(Cl)ccc1Cl)c1ccccc1)N1CCC(Cc2nn[nH]n2)C1
InChIInChI=1S/C20H19Cl2N5OS/c21-15-6-7-16(22)17(11-15)29-19(14-4-2-1-3-5-14)20(28)27-9-8-13(12-27)10-18-23-25-26-24-18/h1-7,11,13,19H,8-10,12H2,(H,23,24,25,26)
InChIKeyYOGMIJKEXQGUPT-UHFFFAOYSA-N
XLogP4.43
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119541389
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677
(2-hydroxy-5-methylphenyl)-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 166269968
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119485700
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484659
2-naphthalen-2-yloxy-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone
CID 167876282
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119540699
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119409196
1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423328
2-(2-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119562919
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40791553

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone (CID 155967246) is 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(C(Sc1cc(Cl)ccc1Cl)c1ccccc1)N1CCC(Cc2nn[nH]n2)C1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YOGMIJKEXQGUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5OS/c21-15-6-7-16(22)17(11-15)29-19(14-4-2-1-3-5-14)20(28)27-9-8-13(12-27)10-18-23-25-26-24-18/h1-7,11,13,19H,8-10,12H2,(H,23,24,25,26).
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 448.38 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-2-phenyl-1-[3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155967246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).