4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline

C15H20BrN3O2S — CID 130284889

IUPAC4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline
SMILESC[C@H]1CNCCCN1S(=O)(=O)c1cccc2c1C(Br)=CNC2
InChIInChI=1S/C15H20BrN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,10-11,17-18H,3,6-9H2,1H3/t11-/m0/s1
InChIKeyQMLJSFMDJKLLHR-NSHDSACASA-N
MW386.32 g/mol
LogP1.86
Rot. Bonds2

About 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline

4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline (PubChem CID 130284889) has the molecular formula C15H20BrN3O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline.

Molecular Properties

Compound Name4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline
PubChem CID130284889
Molecular FormulaC15H20BrN3O2S
Molecular Weight386.32 g/mol
Exact Mass385.05
IUPAC Name4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline
SMILESC[C@H]1CNCCCN1S(=O)(=O)c1cccc2c1C(Br)=CNC2
InChIInChI=1S/C15H20BrN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,10-11,17-18H,3,6-9H2,1H3/t11-/m0/s1
InChIKeyQMLJSFMDJKLLHR-NSHDSACASA-N
XLogP1.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline?
The IUPAC name of 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline (CID 130284889) is 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline.
What is the SMILES notation for 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline?
The canonical SMILES for 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline is C[C@H]1CNCCCN1S(=O)(=O)c1cccc2c1C(Br)=CNC2.
What is the InChIKey of 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline?
The InChIKey is QMLJSFMDJKLLHR-NSHDSACASA-N. The full InChI is InChI=1S/C15H20BrN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,10-11,17-18H,3,6-9H2,1H3/t11-/m0/s1.
What are the key properties of 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline?
4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline has a molecular weight of 386.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline is sourced from PubChem (CID 130284889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).