4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C15H13BrN4O2S — CID 57335494

IUPAC4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@@H](S(=O)(=O)c3ccccc3Br)C2)n1
InChIInChI=1S/C15H13BrN4O2S/c16-12-3-1-2-4-13(12)23(21,22)11-6-8-20(10-11)15-5-7-18-14(9-17)19-15/h1-5,7,11H,6,8,10H2/t11-/m1/s1
InChIKeyACONUTHIASJRCE-LLVKDONJSA-N
MW393.27 g/mol
LogP2.16
Rot. Bonds3

About 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335494) has the molecular formula C15H13BrN4O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335494
Molecular FormulaC15H13BrN4O2S
Molecular Weight393.27 g/mol
Exact Mass391.99
IUPAC Name4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CC[C@@H](S(=O)(=O)c3ccccc3Br)C2)n1
InChIInChI=1S/C15H13BrN4O2S/c16-12-3-1-2-4-13(12)23(21,22)11-6-8-20(10-11)15-5-7-18-14(9-17)19-15/h1-5,7,11H,6,8,10H2/t11-/m1/s1
InChIKeyACONUTHIASJRCE-LLVKDONJSA-N
XLogP2.16
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335494) is 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CC[C@@H](S(=O)(=O)c3ccccc3Br)C2)n1.
What is the InChIKey of 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is ACONUTHIASJRCE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13BrN4O2S/c16-12-3-1-2-4-13(12)23(21,22)11-6-8-20(10-11)15-5-7-18-14(9-17)19-15/h1-5,7,11H,6,8,10H2/t11-/m1/s1.
What are the key properties of 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 393.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).