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

C23H30BrClN2O2S — CID 170964035

IUPAC(3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCCCCCCCC[C@@H]1CN(c2ccccc2)c2cc(Cl)c(Br)cc2S(=O)(=O)N1C
InChIInChI=1S/C23H30BrClN2O2S/c1-3-4-5-6-7-9-14-19-17-27(18-12-10-8-11-13-18)22-16-21(25)20(24)15-23(22)30(28,29)26(19)2/h8,10-13,15-16,19H,3-7,9,14,17H2,1-2H3/t19-/m1/s1
InChIKeySIIRDXUOQJNWNT-LJQANCHMSA-N
MW513.93 g/mol
LogP6.99
Rot. Bonds8

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

(3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170964035) has the molecular formula C23H30BrClN2O2S and a molecular weight of 513.93 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170964035
Molecular FormulaC23H30BrClN2O2S
Molecular Weight513.93 g/mol
Exact Mass512.09
IUPAC Name(3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCCCCCCCC[C@@H]1CN(c2ccccc2)c2cc(Cl)c(Br)cc2S(=O)(=O)N1C
InChIInChI=1S/C23H30BrClN2O2S/c1-3-4-5-6-7-9-14-19-17-27(18-12-10-8-11-13-18)22-16-21(25)20(24)15-23(22)30(28,29)26(19)2/h8,10-13,15-16,19H,3-7,9,14,17H2,1-2H3/t19-/m1/s1
InChIKeySIIRDXUOQJNWNT-LJQANCHMSA-N
XLogP6.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170964035) is (3R)-8-bromo-7-chloro-2-methyl-3-octyl-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-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CCCCCCCC[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-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is SIIRDXUOQJNWNT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30BrClN2O2S/c1-3-4-5-6-7-9-14-19-17-27(18-12-10-8-11-13-18)22-16-21(25)20(24)15-23(22)30(28,29)26(19)2/h8,10-13,15-16,19H,3-7,9,14,17H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-2-methyl-3-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 513.93 g/mol, XLogP of 6.99, 8 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-octyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170964035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).