[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate

C27H27Cl2NO4S — CID 56940721

IUPAC[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C(O[C@@H](CCc1ccccc1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H27Cl2NO4S/c28-22-17-23(29)19-24(18-22)35(32,33)30-16-8-7-13-25(30)27(31)34-26(21-11-5-2-6-12-21)15-14-20-9-3-1-4-10-20/h1-6,9-12,17-19,25-26H,7-8,13-16H2/t25-,26-/m0/s1
InChIKeyJRXXZSSSAHHNNN-UIOOFZCWSA-N
MW532.49 g/mol
LogP6.45
Rot. Bonds8

About [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate

[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 56940721) has the molecular formula C27H27Cl2NO4S and a molecular weight of 532.49 g/mol. Its IUPAC name is [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID56940721
Molecular FormulaC27H27Cl2NO4S
Molecular Weight532.49 g/mol
Exact Mass531.10
IUPAC Name[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C(O[C@@H](CCc1ccccc1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H27Cl2NO4S/c28-22-17-23(29)19-24(18-22)35(32,33)30-16-8-7-13-25(30)27(31)34-26(21-11-5-2-6-12-21)15-14-20-9-3-1-4-10-20/h1-6,9-12,17-19,25-26H,7-8,13-16H2/t25-,26-/m0/s1
InChIKeyJRXXZSSSAHHNNN-UIOOFZCWSA-N
XLogP6.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid
CID 160966075
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate
CID 71716539
3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 78772226
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 71617183
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42986824
1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67575282
[(1R)-1,3-diphenylpropyl] 1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67632989

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate (CID 56940721) is [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate is O=C(O[C@@H](CCc1ccccc1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is JRXXZSSSAHHNNN-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H27Cl2NO4S/c28-22-17-23(29)19-24(18-22)35(32,33)30-16-8-7-13-25(30)27(31)34-26(21-11-5-2-6-12-21)15-14-20-9-3-1-4-10-20/h1-6,9-12,17-19,25-26H,7-8,13-16H2/t25-,26-/m0/s1.
What are the key properties of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate?
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 532.49 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 56940721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).