1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine

C16H25NO2S — CID 59852632

IUPAC1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine
SMILESCCC(C)(C)C1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-4-16(2,3)15-11-8-12-17(15)20(18,19)13-14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13H2,1-3H3
InChIKeyKJQMLDXTKAYFBI-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.42
Rot. Bonds5

About 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine

1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine (PubChem CID 59852632) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine
PubChem CID59852632
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine
SMILESCCC(C)(C)C1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-4-16(2,3)15-11-8-12-17(15)20(18,19)13-14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13H2,1-3H3
InChIKeyKJQMLDXTKAYFBI-UHFFFAOYSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
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1-benzylsulfonyl-2-decylpyrrolidine
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3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole
CID 87052072
1-(1-benzylsulfonylpiperidin-2-yl)-N-ethylethanamine
CID 63854553
5-(1-benzylsulfonylpyrrolidin-2-yl)-4-methyl-1H-pyrazole
CID 110257003
1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
CID 79540960
1-(1-benzylsulfonylpiperidin-2-yl)-N-methylethanamine
CID 63854206
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine?
The IUPAC name of 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine (CID 59852632) is 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine.
What is the SMILES notation for 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine?
The canonical SMILES for 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine is CCC(C)(C)C1CCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine?
The InChIKey is KJQMLDXTKAYFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-16(2,3)15-11-8-12-17(15)20(18,19)13-14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13H2,1-3H3.
What are the key properties of 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine?
1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine has a molecular weight of 295.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine is sourced from PubChem (CID 59852632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).