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

C14H21N3O2S — CID 79175051

IUPAC4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
SMILESCN1C2CCC1CN(S(=O)(=O)c1ccc(N)cc1)CC2
InChIInChI=1S/C14H21N3O2S/c1-16-12-4-5-13(16)10-17(9-8-12)20(18,19)14-6-2-11(15)3-7-14/h2-3,6-7,12-13H,4-5,8-10,15H2,1H3
InChIKeyBUSCIVOMQBATSW-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.13
Rot. Bonds2

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

4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline (PubChem CID 79175051) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
PubChem CID79175051
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
SMILESCN1C2CCC1CN(S(=O)(=O)c1ccc(N)cc1)CC2
InChIInChI=1S/C14H21N3O2S/c1-16-12-4-5-13(16)10-17(9-8-12)20(18,19)14-6-2-11(15)3-7-14/h2-3,6-7,12-13H,4-5,8-10,15H2,1H3
InChIKeyBUSCIVOMQBATSW-UHFFFAOYSA-N
XLogP1.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
CID 79166016
4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166020
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014
4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 104600089
3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166006
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79170156
[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]-2-pyridinyl]hydrazine
CID 79165397
(3R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 94340425
2-(4-aminophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856422
4-(3-phenylpyrrolidin-1-yl)sulfonylaniline
CID 62131922

Frequently Asked Questions

What is the IUPAC name of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The IUPAC name of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline (CID 79175051) is 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline.
What is the SMILES notation for 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The canonical SMILES for 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline is CN1C2CCC1CN(S(=O)(=O)c1ccc(N)cc1)CC2.
What is the InChIKey of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The InChIKey is BUSCIVOMQBATSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16-12-4-5-13(16)10-17(9-8-12)20(18,19)14-6-2-11(15)3-7-14/h2-3,6-7,12-13H,4-5,8-10,15H2,1H3.
What are the key properties of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline has a molecular weight of 295.41 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline is sourced from PubChem (CID 79175051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).