1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one

C19H28N2O3S — CID 136520485

IUPAC1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)C1CCCCC1NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C19H28N2O3S/c1-25(23,24)18-10-5-4-9-17(18)20-13-15-7-2-3-8-16(15)14-21-12-6-11-19(21)22/h2-3,7-8,17-18,20H,4-6,9-14H2,1H3
InChIKeyRGKMJELVHXCHDW-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.25
Rot. Bonds6

About 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one

1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 136520485) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID136520485
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)C1CCCCC1NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C19H28N2O3S/c1-25(23,24)18-10-5-4-9-17(18)20-13-15-7-2-3-8-16(15)14-21-12-6-11-19(21)22/h2-3,7-8,17-18,20H,4-6,9-14H2,1H3
InChIKeyRGKMJELVHXCHDW-UHFFFAOYSA-N
XLogP2.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one (CID 136520485) is 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one is CS(=O)(=O)C1CCCCC1NCc1ccccc1CN1CCCC1=O.
What is the InChIKey of 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is RGKMJELVHXCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-25(23,24)18-10-5-4-9-17(18)20-13-15-7-2-3-8-16(15)14-21-12-6-11-19(21)22/h2-3,7-8,17-18,20H,4-6,9-14H2,1H3.
What are the key properties of 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 364.51 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[(2-methylsulfonylcyclohexyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 136520485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).