3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline

C14H20BrN3O2S — CID 79166014

IUPAC3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
SMILESCN1C2CCC1CN(S(=O)(=O)c1ccc(N)cc1Br)CC2
InChIInChI=1S/C14H20BrN3O2S/c1-17-11-3-4-12(17)9-18(7-6-11)21(19,20)14-5-2-10(16)8-13(14)15/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3
InChIKeyNUSYIZUJVLXLGE-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.89
Rot. Bonds2

About 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline

3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline (PubChem CID 79166014) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
PubChem CID79166014
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
SMILESCN1C2CCC1CN(S(=O)(=O)c1ccc(N)cc1Br)CC2
InChIInChI=1S/C14H20BrN3O2S/c1-17-11-3-4-12(17)9-18(7-6-11)21(19,20)14-5-2-10(16)8-13(14)15/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3
InChIKeyNUSYIZUJVLXLGE-UHFFFAOYSA-N
XLogP1.89
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline 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

4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166020
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79175051
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
CID 61104944
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide
CID 61140872
[5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine
CID 79166086
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
CID 79166016
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
CID 79174436
N-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79165858

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The IUPAC name of 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline (CID 79166014) is 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline.
What is the SMILES notation for 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The canonical SMILES for 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline is CN1C2CCC1CN(S(=O)(=O)c1ccc(N)cc1Br)CC2.
What is the InChIKey of 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The InChIKey is NUSYIZUJVLXLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c1-17-11-3-4-12(17)9-18(7-6-11)21(19,20)14-5-2-10(16)8-13(14)15/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3.
What are the key properties of 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline has a molecular weight of 374.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline is sourced from PubChem (CID 79166014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).