[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C18H25Cl2N3O4S — CID 68564770

IUPAC[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC(CCO)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C18H25Cl2N3O4S/c1-28(26,27)23-7-5-21(6-8-23)18(25)22-11-14(4-9-24)15(12-22)13-2-3-16(19)17(20)10-13/h2-3,10,14-15,24H,4-9,11-12H2,1H3
InChIKeyBKBKWJKDGZKVIH-UHFFFAOYSA-N
MW450.39 g/mol
LogP2.09
Rot. Bonds4

About [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 68564770) has the molecular formula C18H25Cl2N3O4S and a molecular weight of 450.39 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID68564770
Molecular FormulaC18H25Cl2N3O4S
Molecular Weight450.39 g/mol
Exact Mass449.09
IUPAC Name[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC(CCO)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C18H25Cl2N3O4S/c1-28(26,27)23-7-5-21(6-8-23)18(25)22-11-14(4-9-24)15(12-22)13-2-3-16(19)17(20)10-13/h2-3,10,14-15,24H,4-9,11-12H2,1H3
InChIKeyBKBKWJKDGZKVIH-UHFFFAOYSA-N
XLogP2.09
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341
(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide
CID 69081894
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
[3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327281
[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
tert-butyl N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67026416
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide
CID 143913056
[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 163598443
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[2,3-dihydro-1-benzofuran-6-ylmethyl(methyl)amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67399700
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 143913098
6-[1-[4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67327849

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 68564770) is [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)N2CC(CCO)C(c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is BKBKWJKDGZKVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O4S/c1-28(26,27)23-7-5-21(6-8-23)18(25)22-11-14(4-9-24)15(12-22)13-2-3-16(19)17(20)10-13/h2-3,10,14-15,24H,4-9,11-12H2,1H3.
What are the key properties of [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 450.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 68564770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).