(1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane

C15H18BrNO4S2 — CID 124866039

IUPAC(1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane
SMILESCS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2C[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1
InChIInChI=1S/C15H18BrNO4S2/c1-22(18,19)11-4-5-13(16)14(7-11)23(20,21)17-8-12-9-2-3-10(6-9)15(12)17/h4-5,7,9-10,12,15H,2-3,6,8H2,1H3/t9-,10-,12-,15-/m0/s1
InChIKeyLECIYEJMVFRQRC-OUCVZQCGSA-N
MW420.35 g/mol
LogP2.27
Rot. Bonds3

About (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane

(1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane (PubChem CID 124866039) has the molecular formula C15H18BrNO4S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane.

Molecular Properties

Compound Name(1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane
PubChem CID124866039
Molecular FormulaC15H18BrNO4S2
Molecular Weight420.35 g/mol
Exact Mass418.99
IUPAC Name(1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane
SMILESCS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2C[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1
InChIInChI=1S/C15H18BrNO4S2/c1-22(18,19)11-4-5-13(16)14(7-11)23(20,21)17-8-12-9-2-3-10(6-9)15(12)17/h4-5,7,9-10,12,15H,2-3,6,8H2,1H3/t9-,10-,12-,15-/m0/s1
InChIKeyLECIYEJMVFRQRC-OUCVZQCGSA-N
XLogP2.27
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 129380794
(1S,2R,5S,6S)-3-(3,5-dichlorophenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane
CID 124744245
4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 47075553
4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 56574805
2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide
CID 47371602
1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine
CID 120998706
4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane
CID 128580490
2-bromo-N-cyclohexyl-N-ethyl-5-methylsulfonylbenzenesulfonamide
CID 60568415
1-(2,5-dibromophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 60640129
1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 119971740
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane?
The IUPAC name of (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane (CID 124866039) is (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane.
What is the SMILES notation for (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane?
The canonical SMILES for (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane is CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2C[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1.
What is the InChIKey of (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane?
The InChIKey is LECIYEJMVFRQRC-OUCVZQCGSA-N. The full InChI is InChI=1S/C15H18BrNO4S2/c1-22(18,19)11-4-5-13(16)14(7-11)23(20,21)17-8-12-9-2-3-10(6-9)15(12)17/h4-5,7,9-10,12,15H,2-3,6,8H2,1H3/t9-,10-,12-,15-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane?
(1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane has a molecular weight of 420.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane is sourced from PubChem (CID 124866039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).