8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C12H16BrClN2O2S — CID 174207247

IUPAC8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCC(C)(C)C1CNc2cc(Cl)c(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C12H16BrClN2O2S/c1-12(2,3)11-6-15-9-5-8(14)7(13)4-10(9)19(17,18)16-11/h4-5,11,15-16H,6H2,1-3H3
InChIKeyBSMHQSGMUXWKOQ-UHFFFAOYSA-N
MW367.70 g/mol
LogP3.22
Rot. Bonds

About 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 174207247) has the molecular formula C12H16BrClN2O2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID174207247
Molecular FormulaC12H16BrClN2O2S
Molecular Weight367.70 g/mol
Exact Mass365.98
IUPAC Name8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCC(C)(C)C1CNc2cc(Cl)c(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C12H16BrClN2O2S/c1-12(2,3)11-6-15-9-5-8(14)7(13)4-10(9)19(17,18)16-11/h4-5,11,15-16H,6H2,1-3H3
InChIKeyBSMHQSGMUXWKOQ-UHFFFAOYSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.70
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 174207247) is 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CC(C)(C)C1CNc2cc(Cl)c(Br)cc2S(=O)(=O)N1.
What is the InChIKey of 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is BSMHQSGMUXWKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2S/c1-12(2,3)11-6-15-9-5-8(14)7(13)4-10(9)19(17,18)16-11/h4-5,11,15-16H,6H2,1-3H3.
What are the key properties of 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 367.70 g/mol, XLogP of 3.22, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 174207247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).