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

C15H23N3O2S — CID 79166016

IUPAC4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
SMILESCN1C2CCC1CN(S(=O)(=O)Cc1ccc(N)cc1)CC2
InChIInChI=1S/C15H23N3O2S/c1-17-14-6-7-15(17)10-18(9-8-14)21(19,20)11-12-2-4-13(16)5-3-12/h2-5,14-15H,6-11,16H2,1H3
InChIKeyZIJXDTVTFOWLCR-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.27
Rot. Bonds3

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

4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline (PubChem CID 79166016) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
PubChem CID79166016
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
SMILESCN1C2CCC1CN(S(=O)(=O)Cc1ccc(N)cc1)CC2
InChIInChI=1S/C15H23N3O2S/c1-17-14-6-7-15(17)10-18(9-8-14)21(19,20)11-12-2-4-13(16)5-3-12/h2-5,14-15H,6-11,16H2,1H3
InChIKeyZIJXDTVTFOWLCR-UHFFFAOYSA-N
XLogP1.27
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79175051
1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine
CID 63168569
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline
CID 61107563
[1-[(4-aminophenyl)methylsulfonyl]piperidin-4-yl]methanol
CID 43133135
7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095726
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351
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-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
CID 114407534
1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide
CID 103194236
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol
CID 107212621

Frequently Asked Questions

What is the IUPAC name of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline?
The IUPAC name of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline (CID 79166016) is 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline?
The canonical SMILES for 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline is CN1C2CCC1CN(S(=O)(=O)Cc1ccc(N)cc1)CC2.
What is the InChIKey of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline?
The InChIKey is ZIJXDTVTFOWLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-17-14-6-7-15(17)10-18(9-8-14)21(19,20)11-12-2-4-13(16)5-3-12/h2-5,14-15H,6-11,16H2,1H3.
What are the key properties of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline?
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline has a molecular weight of 309.43 g/mol, XLogP of 1.27, 3 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)sulfonylmethyl]aniline is sourced from PubChem (CID 79166016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).