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

C15H20BrClN2O2S — CID 170963817

IUPAC(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCCCC2)CNc2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C15H20BrClN2O2S/c1-19-14(10-5-3-2-4-6-10)9-18-13-8-12(17)11(16)7-15(13)22(19,20)21/h7-8,10,14,18H,2-6,9H2,1H3/t14-/m0/s1
InChIKeyWZIBAHCJJLTQNY-AWEZNQCLSA-N
MW407.76 g/mol
LogP4.10
Rot. Bonds1

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

(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170963817) has the molecular formula C15H20BrClN2O2S and a molecular weight of 407.76 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170963817
Molecular FormulaC15H20BrClN2O2S
Molecular Weight407.76 g/mol
Exact Mass406.01
IUPAC Name(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCCCC2)CNc2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C15H20BrClN2O2S/c1-19-14(10-5-3-2-4-6-10)9-18-13-8-12(17)11(16)7-15(13)22(19,20)21/h7-8,10,14,18H,2-6,9H2,1H3/t14-/m0/s1
InChIKeyWZIBAHCJJLTQNY-AWEZNQCLSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170963817) is (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1[C@H](C2CCCCC2)CNc2cc(Cl)c(Br)cc2S1(=O)=O.
What is the InChIKey of (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is WZIBAHCJJLTQNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20BrClN2O2S/c1-19-14(10-5-3-2-4-6-10)9-18-13-8-12(17)11(16)7-15(13)22(19,20)21/h7-8,10,14,18H,2-6,9H2,1H3/t14-/m0/s1.
What are the key properties of (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 407.76 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170963817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).