(5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide

C15H20BrNO3S — CID 53315621

IUPAC(5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
SMILESO=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1Br
InChIInChI=1S/C15H20BrNO3S/c16-13-6-2-1-5-12(13)11-17-14-7-3-4-8-15(14)20-9-10-21(17,18)19/h1-2,5-6,14-15H,3-4,7-11H2/t14-,15-/m0/s1
InChIKeyRTYBTIFNLOXKEY-GJZGRUSLSA-N
MW374.30 g/mol
LogP2.92
Rot. Bonds2

About (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide

(5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide (PubChem CID 53315621) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide.

Molecular Properties

Compound Name(5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
PubChem CID53315621
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name(5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
SMILESO=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1Br
InChIInChI=1S/C15H20BrNO3S/c16-13-6-2-1-5-12(13)11-17-14-7-3-4-8-15(14)20-9-10-21(17,18)19/h1-2,5-6,14-15H,3-4,7-11H2/t14-,15-/m0/s1
InChIKeyRTYBTIFNLOXKEY-GJZGRUSLSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide 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 (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The IUPAC name of (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide (CID 53315621) is (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide.
What is the SMILES notation for (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The canonical SMILES for (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide is O=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1Br.
What is the InChIKey of (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The InChIKey is RTYBTIFNLOXKEY-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c16-13-6-2-1-5-12(13)11-17-14-7-3-4-8-15(14)20-9-10-21(17,18)19/h1-2,5-6,14-15H,3-4,7-11H2/t14-,15-/m0/s1.
What are the key properties of (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
(5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide has a molecular weight of 374.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-1-[(2-bromophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide is sourced from PubChem (CID 53315621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).