3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one

C22H21Cl2N3O3S2 — CID 58215366

IUPAC3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(NCCc2c(Cl)cccc2Cl)CCN1c1ccc(S(=O)(=O)Cc2nccs2)cc1
InChIInChI=1S/C22H21Cl2N3O3S2/c23-18-2-1-3-19(24)17(18)8-10-25-20-9-12-27(22(20)28)15-4-6-16(7-5-15)32(29,30)14-21-26-11-13-31-21/h1-7,11,13,20,25H,8-10,12,14H2
InChIKeyMQRNOILMLIPWPX-UHFFFAOYSA-N
MW510.47 g/mol
LogP4.36
Rot. Bonds8

About 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one

3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one (PubChem CID 58215366) has the molecular formula C22H21Cl2N3O3S2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
PubChem CID58215366
Molecular FormulaC22H21Cl2N3O3S2
Molecular Weight510.47 g/mol
Exact Mass509.04
IUPAC Name3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(NCCc2c(Cl)cccc2Cl)CCN1c1ccc(S(=O)(=O)Cc2nccs2)cc1
InChIInChI=1S/C22H21Cl2N3O3S2/c23-18-2-1-3-19(24)17(18)8-10-25-20-9-12-27(22(20)28)15-4-6-16(7-5-15)32(29,30)14-21-26-11-13-31-21/h1-7,11,13,20,25H,8-10,12,14H2
InChIKeyMQRNOILMLIPWPX-UHFFFAOYSA-N
XLogP4.36
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58238319
4-[3-[(2-chloro-6-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159592830
4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466126
4-[3-[(4-chlorophenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159657641
N-(4-fluorophenyl)sulfonyl-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 158951404
4-[(3R)-3-(2,3-dichlorophenoxy)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215217
(3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58049442
4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466442
4-[(3S)-3-(4-chloroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466168
4-[(3S)-3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159048240
molecular hydrogen;4-[(3S)-2-oxo-3-(propan-2-ylamino)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159239343
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one (CID 58215366) is 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one is O=C1C(NCCc2c(Cl)cccc2Cl)CCN1c1ccc(S(=O)(=O)Cc2nccs2)cc1.
What is the InChIKey of 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one?
The InChIKey is MQRNOILMLIPWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S2/c23-18-2-1-3-19(24)17(18)8-10-25-20-9-12-27(22(20)28)15-4-6-16(7-5-15)32(29,30)14-21-26-11-13-31-21/h1-7,11,13,20,25H,8-10,12,14H2.
What are the key properties of 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one?
3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one has a molecular weight of 510.47 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 58215366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).