[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C23H25N3O6S — CID 41049422

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H25N3O6S/c1-16(22(27)25-19-5-3-17(15-24)4-6-19)32-23(28)18-11-13-26(14-12-18)33(29,30)21-9-7-20(31-2)8-10-21/h3-10,16,18H,11-14H2,1-2H3,(H,25,27)/t16-/m1/s1
InChIKeyCHLIDJADDRGOES-MRXNPFEDSA-N
MW471.54 g/mol
LogP2.54
Rot. Bonds7

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 41049422) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID41049422
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H25N3O6S/c1-16(22(27)25-19-5-3-17(15-24)4-6-19)32-23(28)18-11-13-26(14-12-18)33(29,30)21-9-7-20(31-2)8-10-21/h3-10,16,18H,11-14H2,1-2H3,(H,25,27)/t16-/m1/s1
InChIKeyCHLIDJADDRGOES-MRXNPFEDSA-N
XLogP2.54
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46624519
(2R)-2-(4-cyanophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7503277
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049424
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
N-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 16608359
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
1-O-tert-butyl 4-O-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924445
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 42900794
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24818350
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602948
1-(4-cyanophenyl)sulfonyl-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-4-carboxamide
CID 41287615
trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020319

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 41049422) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is CHLIDJADDRGOES-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-16(22(27)25-19-5-3-17(15-24)4-6-19)32-23(28)18-11-13-26(14-12-18)33(29,30)21-9-7-20(31-2)8-10-21/h3-10,16,18H,11-14H2,1-2H3,(H,25,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 41049422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).