1-benzylsulfonyl-2-decylpyrrolidine

C21H35NO2S — CID 59852625

IUPAC1-benzylsulfonyl-2-decylpyrrolidine
SMILESCCCCCCCCCCC1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H35NO2S/c1-2-3-4-5-6-7-8-12-16-21-17-13-18-22(21)25(23,24)19-20-14-10-9-11-15-20/h9-11,14-15,21H,2-8,12-13,16-19H2,1H3
InChIKeyCOBCYJNTRACQMM-UHFFFAOYSA-N
MW365.58 g/mol
LogP5.51
Rot. Bonds12

About 1-benzylsulfonyl-2-decylpyrrolidine

1-benzylsulfonyl-2-decylpyrrolidine (PubChem CID 59852625) has the molecular formula C21H35NO2S and a molecular weight of 365.58 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-decylpyrrolidine.

Molecular Properties

Compound Name1-benzylsulfonyl-2-decylpyrrolidine
PubChem CID59852625
Molecular FormulaC21H35NO2S
Molecular Weight365.58 g/mol
Exact Mass365.24
IUPAC Name1-benzylsulfonyl-2-decylpyrrolidine
SMILESCCCCCCCCCCC1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H35NO2S/c1-2-3-4-5-6-7-8-12-16-21-17-13-18-22(21)25(23,24)19-20-14-10-9-11-15-20/h9-11,14-15,21H,2-8,12-13,16-19H2,1H3
InChIKeyCOBCYJNTRACQMM-UHFFFAOYSA-N
XLogP5.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-benzylsulfonylpyrrolidin-2-yl)-N-ethylhexanamide
CID 20718946
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
1-nonylsulfonyl-2-undecylpyrrolidine
CID 59852635
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
CID 79540960
3-[1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469370
1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine
CID 59852632
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
3-[1-[[3-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-2-yl]propan-1-ol
CID 62480272
[4-[(2-ethylpyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
CID 54885835
[(2R)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanamine
CID 124695078
3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole
CID 87052072

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-decylpyrrolidine?
The IUPAC name of 1-benzylsulfonyl-2-decylpyrrolidine (CID 59852625) is 1-benzylsulfonyl-2-decylpyrrolidine.
What is the SMILES notation for 1-benzylsulfonyl-2-decylpyrrolidine?
The canonical SMILES for 1-benzylsulfonyl-2-decylpyrrolidine is CCCCCCCCCCC1CCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-2-decylpyrrolidine?
The InChIKey is COBCYJNTRACQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2S/c1-2-3-4-5-6-7-8-12-16-21-17-13-18-22(21)25(23,24)19-20-14-10-9-11-15-20/h9-11,14-15,21H,2-8,12-13,16-19H2,1H3.
What are the key properties of 1-benzylsulfonyl-2-decylpyrrolidine?
1-benzylsulfonyl-2-decylpyrrolidine has a molecular weight of 365.58 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-decylpyrrolidine is sourced from PubChem (CID 59852625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).