6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline

C15H17BrClN3O2S — CID 133436493

IUPAC6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline
SMILESCS(=O)(=O)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1
InChIInChI=1S/C15H17BrClN3O2S/c1-23(21,22)20-6-2-5-19(7-8-20)14-4-3-11-9-12(16)10-13(17)15(11)18-14/h3-4,9-10H,2,5-8H2,1H3
InChIKeyFEESWYCOXITSFG-UHFFFAOYSA-N
MW418.74 g/mol
LogP3.12
Rot. Bonds2

About 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline

6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline (PubChem CID 133436493) has the molecular formula C15H17BrClN3O2S and a molecular weight of 418.74 g/mol. Its IUPAC name is 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline.

Molecular Properties

Compound Name6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline
PubChem CID133436493
Molecular FormulaC15H17BrClN3O2S
Molecular Weight418.74 g/mol
Exact Mass416.99
IUPAC Name6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline
SMILESCS(=O)(=O)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1
InChIInChI=1S/C15H17BrClN3O2S/c1-23(21,22)20-6-2-5-19(7-8-20)14-4-3-11-9-12(16)10-13(17)15(11)18-14/h3-4,9-10H,2,5-8H2,1H3
InChIKeyFEESWYCOXITSFG-UHFFFAOYSA-N
XLogP3.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.74
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 133436745
[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499069
6-bromo-8-chloro-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 133436211
6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline
CID 133437230
5-[[4-(6-bromo-8-chloroquinolin-2-yl)piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 133436401
1-(6-bromo-8-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
CID 133437188
6-bromo-8-chloro-2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]quinoline
CID 133437278
1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine
CID 63003835
3-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyridazine
CID 55025868
1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 47147001
N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine
CID 63004009
8-(2-fluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)quinoline
CID 24733626

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline?
The IUPAC name of 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline (CID 133436493) is 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline.
What is the SMILES notation for 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline?
The canonical SMILES for 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline is CS(=O)(=O)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1.
What is the InChIKey of 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline?
The InChIKey is FEESWYCOXITSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3O2S/c1-23(21,22)20-6-2-5-19(7-8-20)14-4-3-11-9-12(16)10-13(17)15(11)18-14/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline?
6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline has a molecular weight of 418.74 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline is sourced from PubChem (CID 133436493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).