[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

C21H31N3O6S — CID 46624528

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(=O)NC(=O)NC(C)C
InChIInChI=1S/C21H31N3O6S/c1-13(2)22-21(27)23-19(25)16(5)30-20(26)18-12-17(10-9-14(18)3)31(28,29)24-11-7-6-8-15(24)4/h9-10,12-13,15-16H,6-8,11H2,1-5H3,(H2,22,23,25,27)
InChIKeyVRVILDSXAHJSAE-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.34
Rot. Bonds6

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 46624528) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID46624528
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(=O)NC(=O)NC(C)C
InChIInChI=1S/C21H31N3O6S/c1-13(2)22-21(27)23-19(25)16(5)30-20(26)18-12-17(10-9-14(18)3)31(28,29)24-11-7-6-8-15(24)4/h9-10,12-13,15-16H,6-8,11H2,1-5H3,(H2,22,23,25,27)
InChIKeyVRVILDSXAHJSAE-UHFFFAOYSA-N
XLogP2.34
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624379
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
[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-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829712
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51707780
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
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
CID 55942554
(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
CID 97314683
[(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 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 46624528) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OC(C)C(=O)NC(=O)NC(C)C.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is VRVILDSXAHJSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-13(2)22-21(27)23-19(25)16(5)30-20(26)18-12-17(10-9-14(18)3)31(28,29)24-11-7-6-8-15(24)4/h9-10,12-13,15-16H,6-8,11H2,1-5H3,(H2,22,23,25,27).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 453.56 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 46624528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).