[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C24H30N2O5S — CID 42968641

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H30N2O5S/c1-18-12-13-21(16-22(18)32(29,30)26-14-8-5-9-15-26)24(28)31-19(2)23(27)25(3)17-20-10-6-4-7-11-20/h4,6-7,10-13,16,19H,5,8-9,14-15,17H2,1-3H3
InChIKeyRGLOHESVCBIXAP-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.37
Rot. Bonds7

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 42968641) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID42968641
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H30N2O5S/c1-18-12-13-21(16-22(18)32(29,30)26-14-8-5-9-15-26)24(28)31-19(2)23(27)25(3)17-20-10-6-4-7-11-20/h4,6-7,10-13,16,19H,5,8-9,14-15,17H2,1-3H3
InChIKeyRGLOHESVCBIXAP-UHFFFAOYSA-N
XLogP3.37
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 46660030
N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55380208
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46824272
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 55416590
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 43012211
N,4-dimethyl-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99956878
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528598
(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 42968641) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is RGLOHESVCBIXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-18-12-13-21(16-22(18)32(29,30)26-14-8-5-9-15-26)24(28)31-19(2)23(27)25(3)17-20-10-6-4-7-11-20/h4,6-7,10-13,16,19H,5,8-9,14-15,17H2,1-3H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 458.58 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42968641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).