(3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C19H22BrClN2O2S — CID 170963930

IUPAC(3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCC(C)C[C@@H]1CN(c2ccccc2)c2cc(Cl)c(Br)cc2S(=O)(=O)N1C
InChIInChI=1S/C19H22BrClN2O2S/c1-13(2)9-15-12-23(14-7-5-4-6-8-14)18-11-17(21)16(20)10-19(18)26(24,25)22(15)3/h4-8,10-11,13,15H,9,12H2,1-3H3/t15-/m1/s1
InChIKeyZBKOENTXCZMGPE-OAHLLOKOSA-N
MW457.82 g/mol
LogP5.29
Rot. Bonds3

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

(3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170963930) has the molecular formula C19H22BrClN2O2S and a molecular weight of 457.82 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170963930
Molecular FormulaC19H22BrClN2O2S
Molecular Weight457.82 g/mol
Exact Mass456.03
IUPAC Name(3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCC(C)C[C@@H]1CN(c2ccccc2)c2cc(Cl)c(Br)cc2S(=O)(=O)N1C
InChIInChI=1S/C19H22BrClN2O2S/c1-13(2)9-15-12-23(14-7-5-4-6-8-14)18-11-17(21)16(20)10-19(18)26(24,25)22(15)3/h4-8,10-11,13,15H,9,12H2,1-3H3/t15-/m1/s1
InChIKeyZBKOENTXCZMGPE-OAHLLOKOSA-N
XLogP5.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.82
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170963930) is (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CC(C)C[C@@H]1CN(c2ccccc2)c2cc(Cl)c(Br)cc2S(=O)(=O)N1C.
What is the InChIKey of (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is ZBKOENTXCZMGPE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22BrClN2O2S/c1-13(2)9-15-12-23(14-7-5-4-6-8-14)18-11-17(21)16(20)10-19(18)26(24,25)22(15)3/h4-8,10-11,13,15H,9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 457.82 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-bromo-7-chloro-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170963930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).