4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

C23H23ClN4O4S — CID 22110183

IUPAC4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(Cc4ccccc4Cl)C3)CC2)cc1
InChIInChI=1S/C23H23ClN4O4S/c24-21-4-2-1-3-18(21)15-27-16-19(13-22(27)29)23(30)26-9-11-28(12-10-26)33(31,32)20-7-5-17(14-25)6-8-20/h1-8,19H,9-13,15-16H2
InChIKeyXVVNDSKDOKEFED-UHFFFAOYSA-N
MW486.98 g/mol
LogP2.09
Rot. Bonds5

About 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 22110183) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID22110183
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(Cc4ccccc4Cl)C3)CC2)cc1
InChIInChI=1S/C23H23ClN4O4S/c24-21-4-2-1-3-18(21)15-27-16-19(13-22(27)29)23(30)26-9-11-28(12-10-26)33(31,32)20-7-5-17(14-25)6-8-20/h1-8,19H,9-13,15-16H2
InChIKeyXVVNDSKDOKEFED-UHFFFAOYSA-N
XLogP2.09
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42653481
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
1-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997864
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
CID 25362673
1-benzyl-4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997236
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346283
(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 97311082
1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42906906
1-[(2-chlorophenyl)methyl]-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113183633
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346284
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346217

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 22110183) is 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(Cc4ccccc4Cl)C3)CC2)cc1.
What is the InChIKey of 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is XVVNDSKDOKEFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c24-21-4-2-1-3-18(21)15-27-16-19(13-22(27)29)23(30)26-9-11-28(12-10-26)33(31,32)20-7-5-17(14-25)6-8-20/h1-8,19H,9-13,15-16H2.
What are the key properties of 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 486.98 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 22110183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).