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

C21H24BrClN2O2S — CID 170963650

IUPAC(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C21H24BrClN2O2S/c1-24-20(15-8-4-2-5-9-15)14-25(16-10-6-3-7-11-16)19-13-18(23)17(22)12-21(19)28(24,26)27/h3,6-7,10-13,15,20H,2,4-5,8-9,14H2,1H3/t20-/m0/s1
InChIKeyGFDFBVMUVOVBOE-FQEVSTJZSA-N
MW483.86 g/mol
LogP5.82
Rot. Bonds2

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

(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170963650) has the molecular formula C21H24BrClN2O2S and a molecular weight of 483.86 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170963650
Molecular FormulaC21H24BrClN2O2S
Molecular Weight483.86 g/mol
Exact Mass482.04
IUPAC Name(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C21H24BrClN2O2S/c1-24-20(15-8-4-2-5-9-15)14-25(16-10-6-3-7-11-16)19-13-18(23)17(22)12-21(19)28(24,26)27/h3,6-7,10-13,15,20H,2,4-5,8-9,14H2,1H3/t20-/m0/s1
InChIKeyGFDFBVMUVOVBOE-FQEVSTJZSA-N
XLogP5.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.86
LogP ≤ 55.82
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-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170963650) is (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O.
What is the InChIKey of (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is GFDFBVMUVOVBOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24BrClN2O2S/c1-24-20(15-8-4-2-5-9-15)14-25(16-10-6-3-7-11-16)19-13-18(23)17(22)12-21(19)28(24,26)27/h3,6-7,10-13,15,20H,2,4-5,8-9,14H2,1H3/t20-/m0/s1.
What are the key properties of (3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-3-cyclohexyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 483.86 g/mol, XLogP of 5.82, 2 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-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170963650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).