4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline

C15H22BrN3O2S — CID 120719335

IUPAC4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(Br)c(S(=O)(=O)N2C3CCNCC2CC3)c1
InChIInChI=1S/C15H22BrN3O2S/c1-18(2)12-5-6-14(16)15(9-12)22(20,21)19-11-3-4-13(19)10-17-8-7-11/h5-6,9,11,13,17H,3-4,7-8,10H2,1-2H3
InChIKeyZUWYUTRVHFKOOU-UHFFFAOYSA-N
MW388.33 g/mol
LogP2.03
Rot. Bonds3

About 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline

4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline (PubChem CID 120719335) has the molecular formula C15H22BrN3O2S and a molecular weight of 388.33 g/mol. Its IUPAC name is 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline
PubChem CID120719335
Molecular FormulaC15H22BrN3O2S
Molecular Weight388.33 g/mol
Exact Mass387.06
IUPAC Name4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(Br)c(S(=O)(=O)N2C3CCNCC2CC3)c1
InChIInChI=1S/C15H22BrN3O2S/c1-18(2)12-5-6-14(16)15(9-12)22(20,21)19-11-3-4-13(19)10-17-8-7-11/h5-6,9,11,13,17H,3-4,7-8,10H2,1-2H3
InChIKeyZUWYUTRVHFKOOU-UHFFFAOYSA-N
XLogP2.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline?
The IUPAC name of 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline (CID 120719335) is 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline?
The canonical SMILES for 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline is CN(C)c1ccc(Br)c(S(=O)(=O)N2C3CCNCC2CC3)c1.
What is the InChIKey of 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline?
The InChIKey is ZUWYUTRVHFKOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2S/c1-18(2)12-5-6-14(16)15(9-12)22(20,21)19-11-3-4-13(19)10-17-8-7-11/h5-6,9,11,13,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline?
4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline has a molecular weight of 388.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline is sourced from PubChem (CID 120719335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).