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

C19H26BrClN2O2S — CID 170964101

IUPAC(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCCCC2)CN(CC2CC2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C19H26BrClN2O2S/c1-22-18(14-5-3-2-4-6-14)12-23(11-13-7-8-13)17-10-16(21)15(20)9-19(17)26(22,24)25/h9-10,13-14,18H,2-8,11-12H2,1H3/t18-/m0/s1
InChIKeyUCJYLPBKZQFHMS-SFHVURJKSA-N
MW461.85 g/mol
LogP4.90
Rot. Bonds3

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

(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170964101) has the molecular formula C19H26BrClN2O2S and a molecular weight of 461.85 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170964101
Molecular FormulaC19H26BrClN2O2S
Molecular Weight461.85 g/mol
Exact Mass460.06
IUPAC Name(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCCCC2)CN(CC2CC2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C19H26BrClN2O2S/c1-22-18(14-5-3-2-4-6-14)12-23(11-13-7-8-13)17-10-16(21)15(20)9-19(17)26(22,24)25/h9-10,13-14,18H,2-8,11-12H2,1H3/t18-/m0/s1
InChIKeyUCJYLPBKZQFHMS-SFHVURJKSA-N
XLogP4.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170964101) is (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1[C@H](C2CCCCC2)CN(CC2CC2)c2cc(Cl)c(Br)cc2S1(=O)=O.
What is the InChIKey of (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is UCJYLPBKZQFHMS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26BrClN2O2S/c1-22-18(14-5-3-2-4-6-14)12-23(11-13-7-8-13)17-10-16(21)15(20)9-19(17)26(22,24)25/h9-10,13-14,18H,2-8,11-12H2,1H3/t18-/m0/s1.
What are the key properties of (3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-3-cyclohexyl-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 461.85 g/mol, XLogP of 4.90, 3 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-5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170964101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).