[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

C24H29N3O6S — CID 46791973

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C24H29N3O6S/c1-17-11-12-20(34(31,32)27-13-7-6-8-18(27)2)14-21(17)23(29)33-16-22(28)26-24(30)25-15-19-9-4-3-5-10-19/h3-5,9-12,14,18H,6-8,13,15-16H2,1-2H3,(H2,25,26,28,30)
InChIKeyOQJCITDKMJCQAV-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.74
Rot. Bonds7

About [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 46791973) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID46791973
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C24H29N3O6S/c1-17-11-12-20(34(31,32)27-13-7-6-8-18(27)2)14-21(17)23(29)33-16-22(28)26-24(30)25-15-19-9-4-3-5-10-19/h3-5,9-12,14,18H,6-8,13,15-16H2,1-2H3,(H2,25,26,28,30)
InChIKeyOQJCITDKMJCQAV-UHFFFAOYSA-N
XLogP2.74
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829718
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55421340
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 97070813
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829699
N-ethyl-2-methyl-5-(2-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 55363381
[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
N-[3-[[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55863012
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624528
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320367

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 46791973) is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)OCC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is OQJCITDKMJCQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-17-11-12-20(34(31,32)27-13-7-6-8-18(27)2)14-21(17)23(29)33-16-22(28)26-24(30)25-15-19-9-4-3-5-10-19/h3-5,9-12,14,18H,6-8,13,15-16H2,1-2H3,(H2,25,26,28,30).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 487.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 46791973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).