(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine

C17H16BrNO4S — CID 100719827

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1Br)N1CC[C@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H16BrNO4S/c18-14-3-1-2-4-17(14)24(20,21)19-8-7-13(10-19)12-5-6-15-16(9-12)23-11-22-15/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1
InChIKeyAYAVNSIBHDGCBW-ZDUSSCGKSA-N
MW410.29 g/mol
LogP3.36
Rot. Bonds3

About (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine

(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine (PubChem CID 100719827) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine
PubChem CID100719827
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1Br)N1CC[C@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H16BrNO4S/c18-14-3-1-2-4-17(14)24(20,21)19-8-7-13(10-19)12-5-6-15-16(9-12)23-11-22-15/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1
InChIKeyAYAVNSIBHDGCBW-ZDUSSCGKSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311
3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine
CID 110603906
(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
CID 94929661
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 91630785
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
CID 91630786
methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
CID 100719993
3-(benzenesulfonyl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 90585024
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121178865
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
CID 46086954
[1-(2-bromophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963995

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine (CID 100719827) is (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine is O=S(=O)(c1ccccc1Br)N1CC[C@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine?
The InChIKey is AYAVNSIBHDGCBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c18-14-3-1-2-4-17(14)24(20,21)19-8-7-13(10-19)12-5-6-15-16(9-12)23-11-22-15/h1-6,9,13H,7-8,10-11H2/t13-/m0/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine?
(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine has a molecular weight of 410.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 100719827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).