(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone

C20H22ClNOS — CID 44547630

IUPAC(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)c2ccc(Cl)c(Sc3ccccc3)c2)CCNC1
InChIInChI=1S/C20H22ClNOS/c1-2-10-20(11-12-22-14-20)19(23)15-8-9-17(21)18(13-15)24-16-6-4-3-5-7-16/h3-9,13,22H,2,10-12,14H2,1H3
InChIKeyZMEMZLSTSMYENA-UHFFFAOYSA-N
MW359.92 g/mol
LogP5.45
Rot. Bonds6

About (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone

(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone (PubChem CID 44547630) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone
PubChem CID44547630
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC Name(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)c2ccc(Cl)c(Sc3ccccc3)c2)CCNC1
InChIInChI=1S/C20H22ClNOS/c1-2-10-20(11-12-22-14-20)19(23)15-8-9-17(21)18(13-15)24-16-6-4-3-5-7-16/h3-9,13,22H,2,10-12,14H2,1H3
InChIKeyZMEMZLSTSMYENA-UHFFFAOYSA-N
XLogP5.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide
CID 169427811
(3,4-dichlorophenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744722
(4-chloro-3-methoxyphenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744940
(3,4-dichlorophenyl)-[(3R)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
CID 59744909
(3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
CID 59744763
(4-amino-3-chlorophenyl)-(4-propylpiperidin-4-yl)methanone
CID 56932357
(4-propoxyphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 116570590
(4-cyclobutylphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 116570705
(3-chloro-1-benzothiophen-2-yl)-(3-propylpyrrolidin-3-yl)methanone
CID 59744948
(3-propylpiperidin-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 59744658
(7-fluoro-1H-indol-5-yl)-[(3S)-3-propylpyrrolidin-3-yl]methanone
CID 59744843
N-(3-carbamoyl-4-chlorophenyl)-3-propylpyrrolidine-3-carboxamide
CID 63139068

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone?
The IUPAC name of (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone (CID 44547630) is (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone?
The canonical SMILES for (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone is CCCC1(C(=O)c2ccc(Cl)c(Sc3ccccc3)c2)CCNC1.
What is the InChIKey of (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone?
The InChIKey is ZMEMZLSTSMYENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNOS/c1-2-10-20(11-12-22-14-20)19(23)15-8-9-17(21)18(13-15)24-16-6-4-3-5-7-16/h3-9,13,22H,2,10-12,14H2,1H3.
What are the key properties of (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone?
(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone has a molecular weight of 359.92 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 44547630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).