4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C23H27N3O4S — CID 25161839

IUPAC4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-18-7-9-19(10-8-18)16-25-17-20(15-22(25)27)23(28)24-11-13-26(14-12-24)31(29,30)21-5-3-2-4-6-21/h2-10,20H,11-17H2,1H3
InChIKeyYKCOJEQPFCVFBM-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.88
Rot. Bonds5

About 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 25161839) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID25161839
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-18-7-9-19(10-8-18)16-25-17-20(15-22(25)27)23(28)24-11-13-26(14-12-24)31(29,30)21-5-3-2-4-6-21/h2-10,20H,11-17H2,1H3
InChIKeyYKCOJEQPFCVFBM-UHFFFAOYSA-N
XLogP1.88
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 25161839) is 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is YKCOJEQPFCVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-18-7-9-19(10-8-18)16-25-17-20(15-22(25)27)23(28)24-11-13-26(14-12-24)31(29,30)21-5-3-2-4-6-21/h2-10,20H,11-17H2,1H3.
What are the key properties of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 441.55 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 25161839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).