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

C19H20BrClN2O2S — CID 170963639

IUPAC(3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C19H20BrClN2O2S/c1-22-18(13-6-5-7-13)12-23(14-8-3-2-4-9-14)17-11-16(21)15(20)10-19(17)26(22,24)25/h2-4,8-11,13,18H,5-7,12H2,1H3/t18-/m0/s1
InChIKeyMHMYABIWXRTQQO-SFHVURJKSA-N
MW455.81 g/mol
LogP5.04
Rot. Bonds2

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

(3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170963639) has the molecular formula C19H20BrClN2O2S and a molecular weight of 455.81 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170963639
Molecular FormulaC19H20BrClN2O2S
Molecular Weight455.81 g/mol
Exact Mass454.01
IUPAC Name(3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C19H20BrClN2O2S/c1-22-18(13-6-5-7-13)12-23(14-8-3-2-4-9-14)17-11-16(21)15(20)10-19(17)26(22,24)25/h2-4,8-11,13,18H,5-7,12H2,1H3/t18-/m0/s1
InChIKeyMHMYABIWXRTQQO-SFHVURJKSA-N
XLogP5.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 55.04
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-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170963639) is (3R)-8-bromo-7-chloro-3-cyclobutyl-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-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1[C@H](C2CCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O.
What is the InChIKey of (3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is MHMYABIWXRTQQO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20BrClN2O2S/c1-22-18(13-6-5-7-13)12-23(14-8-3-2-4-9-14)17-11-16(21)15(20)10-19(17)26(22,24)25/h2-4,8-11,13,18H,5-7,12H2,1H3/t18-/m0/s1.
What are the key properties of (3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-3-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 455.81 g/mol, XLogP of 5.04, 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-cyclobutyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170963639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).