[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C19H28N2O6S — CID 8983500

IUPAC[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C19H28N2O6S/c1-14-8-11-21(12-9-14)28(24,25)17-6-4-16(5-7-17)19(23)27-15(2)18(22)20-10-13-26-3/h4-7,14-15H,8-13H2,1-3H3,(H,20,22)/t15-/m1/s1
InChIKeyGLZUWFPDNRFJBU-OAHLLOKOSA-N
MW412.51 g/mol
LogP1.42
Rot. Bonds8

About [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 8983500) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID8983500
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C19H28N2O6S/c1-14-8-11-21(12-9-14)28(24,25)17-6-4-16(5-7-17)19(23)27-15(2)18(22)20-10-13-26-3/h4-7,14-15H,8-13H2,1-3H3,(H,20,22)/t15-/m1/s1
InChIKeyGLZUWFPDNRFJBU-OAHLLOKOSA-N
XLogP1.42
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830625
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 40699579
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557851
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 42978816
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
N-[3-(cyclopropylmethoxy)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 31849879
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 8983500) is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is COCCNC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is GLZUWFPDNRFJBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-14-8-11-21(12-9-14)28(24,25)17-6-4-16(5-7-17)19(23)27-15(2)18(22)20-10-13-26-3/h4-7,14-15H,8-13H2,1-3H3,(H,20,22)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 412.51 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 8983500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).