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

C16H22BrClN2O2S — CID 170963943

IUPAC(3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(Br)c(Cl)cc21
InChIInChI=1S/C16H22BrClN2O2S/c1-19-10-15(11-6-4-3-5-7-11)20(2)23(21,22)16-8-12(17)13(18)9-14(16)19/h8-9,11,15H,3-7,10H2,1-2H3/t15-/m0/s1
InChIKeyWCFVLKCHNJRLMB-HNNXBMFYSA-N
MW421.79 g/mol
LogP4.12
Rot. Bonds1

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

(3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170963943) has the molecular formula C16H22BrClN2O2S and a molecular weight of 421.79 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170963943
Molecular FormulaC16H22BrClN2O2S
Molecular Weight421.79 g/mol
Exact Mass420.03
IUPAC Name(3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(Br)c(Cl)cc21
InChIInChI=1S/C16H22BrClN2O2S/c1-19-10-15(11-6-4-3-5-7-11)20(2)23(21,22)16-8-12(17)13(18)9-14(16)19/h8-9,11,15H,3-7,10H2,1-2H3/t15-/m0/s1
InChIKeyWCFVLKCHNJRLMB-HNNXBMFYSA-N
XLogP4.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 54.12
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-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170963943) is (3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1C[C@@H](C2CCCCC2)N(C)S(=O)(=O)c2cc(Br)c(Cl)cc21.
What is the InChIKey of (3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is WCFVLKCHNJRLMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22BrClN2O2S/c1-19-10-15(11-6-4-3-5-7-11)20(2)23(21,22)16-8-12(17)13(18)9-14(16)19/h8-9,11,15H,3-7,10H2,1-2H3/t15-/m0/s1.
What are the key properties of (3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 421.79 g/mol, XLogP of 4.12, 1 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-3-cyclohexyl-2,5-dimethyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170963943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).