(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

C17H24N2O5S — CID 55320484

IUPAC(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(N)=O
InChIInChI=1S/C17H24N2O5S/c1-11-7-8-14(10-15(11)17(21)24-13(3)16(18)20)25(22,23)19-9-5-4-6-12(19)2/h7-8,10,12-13H,4-6,9H2,1-3H3,(H2,18,20)
InChIKeyUCCRZWMFWNPVCU-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.59
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55320484) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55320484
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(N)=O
InChIInChI=1S/C17H24N2O5S/c1-11-7-8-14(10-15(11)17(21)24-13(3)16(18)20)25(22,23)19-9-5-4-6-12(19)2/h7-8,10,12-13H,4-6,9H2,1-3H3,(H2,18,20)
InChIKeyUCCRZWMFWNPVCU-UHFFFAOYSA-N
XLogP1.59
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624379
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624528
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829713
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55421315
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55421340
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 27475142
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
CID 55942554
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
CID 97314683

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 55320484) is (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is UCCRZWMFWNPVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-11-7-8-14(10-15(11)17(21)24-13(3)16(18)20)25(22,23)19-9-5-4-6-12(19)2/h7-8,10,12-13H,4-6,9H2,1-3H3,(H2,18,20).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 368.46 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55320484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).