2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide

C15H25N3O2S — CID 116640203

IUPAC2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1N1CCCCCC1CN
InChIInChI=1S/C15H25N3O2S/c1-17(2)21(19,20)15-10-6-5-9-14(15)18-11-7-3-4-8-13(18)12-16/h5-6,9-10,13H,3-4,7-8,11-12,16H2,1-2H3
InChIKeyMKBFGJYUJMZKGV-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.64
Rot. Bonds4

About 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide

2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 116640203) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID116640203
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1N1CCCCCC1CN
InChIInChI=1S/C15H25N3O2S/c1-17(2)21(19,20)15-10-6-5-9-14(15)18-11-7-3-4-8-13(18)12-16/h5-6,9-10,13H,3-4,7-8,11-12,16H2,1-2H3
InChIKeyMKBFGJYUJMZKGV-UHFFFAOYSA-N
XLogP1.64
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 63392117
2-(2-acetylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
CID 63846379
2-[2-(2-aminoethyl)piperidin-1-yl]-N-ethylbenzenesulfonamide
CID 63767418
2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 61409798
[(2R)-1-phenylpiperidin-2-yl]methanamine
CID 131023899
2-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-2-yl]ethanol
CID 61146696
[(2S)-1-(2-fluorophenyl)pyrrolidin-2-yl]methanamine
CID 130691324
2-amino-3-(azepan-1-yl)-N,N-dimethylbenzenesulfonamide
CID 107115405
2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 80668840
2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine
CID 80667738
methyl 2-[1-(2-methylsulfonylphenyl)piperidin-2-yl]acetate
CID 62004574
[1-[2-(difluoromethylsulfonyl)phenyl]-4-methylpiperidin-2-yl]methanamine
CID 103442531

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide (CID 116640203) is 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1N1CCCCCC1CN.
What is the InChIKey of 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MKBFGJYUJMZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-17(2)21(19,20)15-10-6-5-9-14(15)18-11-7-3-4-8-13(18)12-16/h5-6,9-10,13H,3-4,7-8,11-12,16H2,1-2H3.
What are the key properties of 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide?
2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 116640203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).