1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine

C16H21NO4S — CID 110871991

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCCC1C1CCCC1
InChIInChI=1S/C16H21NO4S/c18-22(19,13-7-8-15-16(10-13)21-11-20-15)17-9-3-6-14(17)12-4-1-2-5-12/h7-8,10,12,14H,1-6,9,11H2
InChIKeyJLPQLHGNAYFBOP-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.76
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine

1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine (PubChem CID 110871991) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
PubChem CID110871991
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCCC1C1CCCC1
InChIInChI=1S/C16H21NO4S/c18-22(19,13-7-8-15-16(10-13)21-11-20-15)17-9-3-6-14(17)12-4-1-2-5-12/h7-8,10,12,14H,1-6,9,11H2
InChIKeyJLPQLHGNAYFBOP-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
CID 110868407
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(4aS,8aS)-1-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926523
[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
CID 110601796
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110871844

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine (CID 110871991) is 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine is O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC1C1CCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine?
The InChIKey is JLPQLHGNAYFBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-22(19,13-7-8-15-16(10-13)21-11-20-15)17-9-3-6-14(17)12-4-1-2-5-12/h7-8,10,12,14H,1-6,9,11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine?
1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine has a molecular weight of 323.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine is sourced from PubChem (CID 110871991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).