1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione

C21H22ClN3O5S — CID 100621888

IUPAC1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C21H22ClN3O5S/c1-30-19-6-5-17(14-18(19)25-20(26)7-8-21(25)27)31(28,29)24-11-9-23(10-12-24)16-4-2-3-15(22)13-16/h2-6,13-14H,7-12H2,1H3
InChIKeyAKPMEEKKIQDSSV-UHFFFAOYSA-N
MW463.94 g/mol
LogP2.51
Rot. Bonds5

About 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione

1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione (PubChem CID 100621888) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione
PubChem CID100621888
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C21H22ClN3O5S/c1-30-19-6-5-17(14-18(19)25-20(26)7-8-21(25)27)31(28,29)24-11-9-23(10-12-24)16-4-2-3-15(22)13-16/h2-6,13-14H,7-12H2,1H3
InChIKeyAKPMEEKKIQDSSV-UHFFFAOYSA-N
XLogP2.51
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-4-(2,3-dichloro-4-methoxyphenyl)sulfonylpiperazine
CID 1210841
1-(3-chlorophenyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 34117775
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
1-(3-chloro-4-methoxyphenyl)-4-(3-chlorophenyl)piperazine
CID 110452715
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 133200153
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100512130
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565
4-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonylmorpholine
CID 46088188
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113077138
1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 2979675

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione (CID 100621888) is 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione is COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1N1C(=O)CCC1=O.
What is the InChIKey of 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione?
The InChIKey is AKPMEEKKIQDSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-30-19-6-5-17(14-18(19)25-20(26)7-8-21(25)27)31(28,29)24-11-9-23(10-12-24)16-4-2-3-15(22)13-16/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione?
1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione has a molecular weight of 463.94 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 100621888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).