(3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C13H18BrClN2O2S — CID 170963584

IUPAC(3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C(C)(C)C)CNc2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C13H18BrClN2O2S/c1-13(2,3)12-7-16-10-6-9(15)8(14)5-11(10)20(18,19)17(12)4/h5-6,12,16H,7H2,1-4H3/t12-/m0/s1
InChIKeyUPARYCBKSOAINX-LBPRGKRZSA-N
MW381.72 g/mol
LogP3.56
Rot. Bonds

About (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

(3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170963584) has the molecular formula C13H18BrClN2O2S and a molecular weight of 381.72 g/mol. Its IUPAC name is (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170963584
Molecular FormulaC13H18BrClN2O2S
Molecular Weight381.72 g/mol
Exact Mass380.00
IUPAC Name(3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C(C)(C)C)CNc2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C13H18BrClN2O2S/c1-13(2,3)12-7-16-10-6-9(15)8(14)5-11(10)20(18,19)17(12)4/h5-6,12,16H,7H2,1-4H3/t12-/m0/s1
InChIKeyUPARYCBKSOAINX-LBPRGKRZSA-N
XLogP3.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170963584) is (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1[C@H](C(C)(C)C)CNc2cc(Cl)c(Br)cc2S1(=O)=O.
What is the InChIKey of (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is UPARYCBKSOAINX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrClN2O2S/c1-13(2,3)12-7-16-10-6-9(15)8(14)5-11(10)20(18,19)17(12)4/h5-6,12,16H,7H2,1-4H3/t12-/m0/s1.
What are the key properties of (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 381.72 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-bromo-3-tert-butyl-7-chloro-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170963584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).