[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C21H24N2O5S — CID 2431631

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-16-4-6-17(7-5-16)14-22-20(24)15-28-21(25)18-8-10-19(11-9-18)29(26,27)23-12-2-3-13-23/h4-11H,2-3,12-15H2,1H3,(H,22,24)
InChIKeyDUSZCPUCRSMLMF-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.25
Rot. Bonds7

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2431631) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2431631
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-16-4-6-17(7-5-16)14-22-20(24)15-28-21(25)18-8-10-19(11-9-18)29(26,27)23-12-2-3-13-23/h4-11H,2-3,12-15H2,1H3,(H,22,24)
InChIKeyDUSZCPUCRSMLMF-UHFFFAOYSA-N
XLogP2.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2431631) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DUSZCPUCRSMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-16-4-6-17(7-5-16)14-22-20(24)15-28-21(25)18-8-10-19(11-9-18)29(26,27)23-12-2-3-13-23/h4-11H,2-3,12-15H2,1H3,(H,22,24).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2431631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).