[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C23H27ClN2O5S — CID 55416590

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H27ClN2O5S/c1-16-10-11-18(14-21(16)32(29,30)26-12-6-3-7-13-26)23(28)31-17(2)22(27)25-15-19-8-4-5-9-20(19)24/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,25,27)
InChIKeyHQESPEZJYGCPSK-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.68
Rot. Bonds7

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 55416590) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID55416590
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H27ClN2O5S/c1-16-10-11-18(14-21(16)32(29,30)26-12-6-3-7-13-26)23(28)31-17(2)22(27)25-15-19-8-4-5-9-20(19)24/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,25,27)
InChIKeyHQESPEZJYGCPSK-UHFFFAOYSA-N
XLogP3.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 42968641
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514204
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5127650
[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42969411
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528598
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735
(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 55416590) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HQESPEZJYGCPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-16-10-11-18(14-21(16)32(29,30)26-12-6-3-7-13-26)23(28)31-17(2)22(27)25-15-19-8-4-5-9-20(19)24/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,25,27).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 479.00 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55416590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).