1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one

C23H28N2O3S — CID 99954773

IUPAC1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1N1CCCC1=O
InChIInChI=1S/C23H28N2O3S/c1-18-16-21(9-10-22(18)25-13-5-8-23(25)26)29(27,28)24-14-11-20(12-15-24)17-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20H,5,8,11-15,17H2,1H3
InChIKeyMIOVOOMGVUJKEB-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.77
Rot. Bonds5

About 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one

1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one (PubChem CID 99954773) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one
PubChem CID99954773
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1N1CCCC1=O
InChIInChI=1S/C23H28N2O3S/c1-18-16-21(9-10-22(18)25-13-5-8-23(25)26)29(27,28)24-14-11-20(12-15-24)17-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20H,5,8,11-15,17H2,1H3
InChIKeyMIOVOOMGVUJKEB-UHFFFAOYSA-N
XLogP3.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 92685712
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 92682941
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
3-methyl-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46773064
N-[(2S)-butan-2-yl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94019233
7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176108

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one (CID 99954773) is 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one is Cc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1N1CCCC1=O.
What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one?
The InChIKey is MIOVOOMGVUJKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-18-16-21(9-10-22(18)25-13-5-8-23(25)26)29(27,28)24-14-11-20(12-15-24)17-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20H,5,8,11-15,17H2,1H3.
What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one?
1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one has a molecular weight of 412.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 99954773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).