methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride

C25H32ClNO8S2 — CID 160610027

IUPACmethyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride
SMILESCOC(=O)C1CCC1.COC(=O)[C@@H]1CCN1S(=O)(=O)Cc1ccccc1.O=S(=O)(Cl)Cc1ccccc1
InChIInChI=1S/C12H15NO4S.C7H7ClO2S.C6H10O2/c1-17-12(14)11-7-8-13(11)18(15,16)9-10-5-3-2-4-6-10;8-11(9,10)6-7-4-2-1-3-5-7;1-8-6(7)5-3-2-4-5/h2-6,11H,7-9H2,1H3;1-5H,6H2;5H,2-4H2,1H3/t11-;;/m0../s1
InChIKeyRFJUPBGHLOGFHE-IDMXKUIJSA-N
MW574.12 g/mol
LogP3.48
Rot. Bonds7

About methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride

methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride (PubChem CID 160610027) has the molecular formula C25H32ClNO8S2 and a molecular weight of 574.12 g/mol. Its IUPAC name is methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride.

Molecular Properties

Compound Namemethyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride
PubChem CID160610027
Molecular FormulaC25H32ClNO8S2
Molecular Weight574.12 g/mol
Exact Mass573.13
IUPAC Namemethyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride
SMILESCOC(=O)C1CCC1.COC(=O)[C@@H]1CCN1S(=O)(=O)Cc1ccccc1.O=S(=O)(Cl)Cc1ccccc1
InChIInChI=1S/C12H15NO4S.C7H7ClO2S.C6H10O2/c1-17-12(14)11-7-8-13(11)18(15,16)9-10-5-3-2-4-6-10;8-11(9,10)6-7-4-2-1-3-5-7;1-8-6(7)5-3-2-4-5/h2-6,11H,7-9H2,1H3;1-5H,6H2;5H,2-4H2,1H3/t11-;;/m0../s1
InChIKeyRFJUPBGHLOGFHE-IDMXKUIJSA-N
XLogP3.48
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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methyl 1-benzylpiperidine-2-carboxylate
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[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
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methyl 1-benzylpyrrolidine-2-carboxylate
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methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane
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1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide
CID 23546139
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
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methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride?
The IUPAC name of methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride (CID 160610027) is methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride.
What is the SMILES notation for methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride?
The canonical SMILES for methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride is COC(=O)C1CCC1.COC(=O)[C@@H]1CCN1S(=O)(=O)Cc1ccccc1.O=S(=O)(Cl)Cc1ccccc1.
What is the InChIKey of methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride?
The InChIKey is RFJUPBGHLOGFHE-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H15NO4S.C7H7ClO2S.C6H10O2/c1-17-12(14)11-7-8-13(11)18(15,16)9-10-5-3-2-4-6-10;8-11(9,10)6-7-4-2-1-3-5-7;1-8-6(7)5-3-2-4-5/h2-6,11H,7-9H2,1H3;1-5H,6H2;5H,2-4H2,1H3/t11-;;/m0../s1.
What are the key properties of methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride?
methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride has a molecular weight of 574.12 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride is sourced from PubChem (CID 160610027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).