3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline

C15H23N3O2S — CID 79166006

IUPAC3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C15H23N3O2S/c1-11-4-3-5-14(16)15(11)21(19,20)18-9-8-12-6-7-13(10-18)17(12)2/h3-5,12-13H,6-10,16H2,1-2H3
InChIKeyZBUGUBZAOGTFJD-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.43
Rot. Bonds2

About 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline

3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline (PubChem CID 79166006) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline.

Molecular Properties

Compound Name3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
PubChem CID79166006
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C15H23N3O2S/c1-11-4-3-5-14(16)15(11)21(19,20)18-9-8-12-6-7-13(10-18)17(12)2/h3-5,12-13H,6-10,16H2,1-2H3
InChIKeyZBUGUBZAOGTFJD-UHFFFAOYSA-N
XLogP1.43
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.43
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

(3R)-1-(2-amino-6-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212018
2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline
CID 63604384
1-(2-amino-6-methylphenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168134
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline
CID 115558739
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79175051
2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-methylaniline
CID 63971698
[1-(2-amino-6-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43590106
3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 63168396
4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile
CID 79675035
1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 43452392
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
CID 82746459
4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166020

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The IUPAC name of 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline (CID 79166006) is 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline.
What is the SMILES notation for 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The canonical SMILES for 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline is Cc1cccc(N)c1S(=O)(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
The InChIKey is ZBUGUBZAOGTFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11-4-3-5-14(16)15(11)21(19,20)18-9-8-12-6-7-13(10-18)17(12)2/h3-5,12-13H,6-10,16H2,1-2H3.
What are the key properties of 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline?
3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline has a molecular weight of 309.43 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline is sourced from PubChem (CID 79166006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).