(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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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).