4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate

C21H22Cl2N3O3S- — CID 58215123

IUPAC4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate
SMILESC[C@H]1CN([C@@H]2CCN(c3ccc(S(=O)[O-])cc3)C2=O)CCN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H23Cl2N3O3S/c1-14-13-24(8-9-25(14)18-11-15(22)10-16(23)12-18)20-6-7-26(21(20)27)17-2-4-19(5-3-17)30(28)29/h2-5,10-12,14,20H,6-9,13H2,1H3,(H,28,29)/p-1/t14-,20+/m0/s1
InChIKeyYWJHXMVCJSFEED-VBKZILBWSA-M
MW467.40 g/mol
LogP3.55
Rot. Bonds4

About 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate

4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate (PubChem CID 58215123) has the molecular formula C21H22Cl2N3O3S- and a molecular weight of 467.40 g/mol. Its IUPAC name is 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate
PubChem CID58215123
Molecular FormulaC21H22Cl2N3O3S-
Molecular Weight467.40 g/mol
Exact Mass466.08
IUPAC Name4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate
SMILESC[C@H]1CN([C@@H]2CCN(c3ccc(S(=O)[O-])cc3)C2=O)CCN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H23Cl2N3O3S/c1-14-13-24(8-9-25(14)18-11-15(22)10-16(23)12-18)20-6-7-26(21(20)27)17-2-4-19(5-3-17)30(28)29/h2-5,10-12,14,20H,6-9,13H2,1H3,(H,28,29)/p-1/t14-,20+/m0/s1
InChIKeyYWJHXMVCJSFEED-VBKZILBWSA-M
XLogP3.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyrrolidin-2-one
CID 110020445
1-(4-chloro-3-fluorophenyl)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyrrolidin-2-one
CID 110020322
4-[(3S)-3-(4-butylsulfonylpiperazin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;molecular hydrogen;1,3-thiazol-2-amine
CID 162048651
1-(3-chloro-4-fluorophenyl)-3-[3-(1-hydroxyethyl)piperidin-1-yl]pyrrolidin-2-one
CID 84597909
4-[(3S)-3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59593458
4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 75047581
(3S)-1-phenyl-3-piperazin-1-ylpyrrolidin-2-one;dihydrochloride
CID 67060834
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-phenylpyrrolidin-2-one
CID 110020226
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 132971362
4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
CID 158742916
(3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58049442
(3R)-3-amino-1-(4-chlorophenyl)pyrrolidin-2-one
CID 58714338

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate?
The IUPAC name of 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate (CID 58215123) is 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate.
What is the SMILES notation for 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate?
The canonical SMILES for 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate is C[C@H]1CN([C@@H]2CCN(c3ccc(S(=O)[O-])cc3)C2=O)CCN1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate?
The InChIKey is YWJHXMVCJSFEED-VBKZILBWSA-M. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-14-13-24(8-9-25(14)18-11-15(22)10-16(23)12-18)20-6-7-26(21(20)27)17-2-4-19(5-3-17)30(28)29/h2-5,10-12,14,20H,6-9,13H2,1H3,(H,28,29)/p-1/t14-,20+/m0/s1.
What are the key properties of 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate?
4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate has a molecular weight of 467.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-oxopyrrolidin-1-yl]benzenesulfinate is sourced from PubChem (CID 58215123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).