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

C14H20BrN3O2S — CID 79166020

IUPAC4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
SMILESCN1C2CCC1CN(S(=O)(=O)c1cc(N)ccc1Br)CC2
InChIInChI=1S/C14H20BrN3O2S/c1-17-11-3-4-12(17)9-18(7-6-11)21(19,20)14-8-10(16)2-5-13(14)15/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3
InChIKeyNPGVDISNJDTVMB-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.89
Rot. Bonds2

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

4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline (PubChem CID 79166020) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
PubChem CID79166020
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
SMILESCN1C2CCC1CN(S(=O)(=O)c1cc(N)ccc1Br)CC2
InChIInChI=1S/C14H20BrN3O2S/c1-17-11-3-4-12(17)9-18(7-6-11)21(19,20)14-8-10(16)2-5-13(14)15/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3
InChIKeyNPGVDISNJDTVMB-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The IUPAC name of 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline (CID 79166020) is 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline.
What is the SMILES notation for 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The canonical SMILES for 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline is CN1C2CCC1CN(S(=O)(=O)c1cc(N)ccc1Br)CC2.
What is the InChIKey of 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The InChIKey is NPGVDISNJDTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c1-17-11-3-4-12(17)9-18(7-6-11)21(19,20)14-8-10(16)2-5-13(14)15/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3.
What are the key properties of 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
4-bromo-3-[(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 4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline is sourced from PubChem (CID 79166020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).