[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

C24H29FN2O5S — CID 46609115

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccccc2F)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C24H29FN2O5S/c1-16-8-10-27(11-9-16)33(30,31)22-13-20(12-17(2)18(22)3)24(29)32-15-23(28)26-14-19-6-4-5-7-21(19)25/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,26,28)
InChIKeyODDZDYXAPAUBJO-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.34
Rot. Bonds7

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 46609115) has the molecular formula C24H29FN2O5S and a molecular weight of 476.57 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID46609115
Molecular FormulaC24H29FN2O5S
Molecular Weight476.57 g/mol
Exact Mass476.18
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccccc2F)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C24H29FN2O5S/c1-16-8-10-27(11-9-16)33(30,31)22-13-20(12-17(2)18(22)3)24(29)32-15-23(28)26-14-19-6-4-5-7-21(19)25/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,26,28)
InChIKeyODDZDYXAPAUBJO-UHFFFAOYSA-N
XLogP3.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate with MolForge

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822567
[2-(2-methylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822544
[2-(3-fluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577417
[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822557
[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822521
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55398497
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577632
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
N-(2-hydroxyethyl)-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 78816617
N-[(2-fluorophenyl)methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004210
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514204

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 46609115) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1cc(C(=O)OCC(=O)NCc2ccccc2F)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is ODDZDYXAPAUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5S/c1-16-8-10-27(11-9-16)33(30,31)22-13-20(12-17(2)18(22)3)24(29)32-15-23(28)26-14-19-6-4-5-7-21(19)25/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,26,28).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 476.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 46609115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).