[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine

C10H18N4O2S — CID 116640142

IUPAC[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C10H18N4O2S/c11-6-9-4-2-1-3-5-14(9)17(15,16)10-7-12-13-8-10/h7-9H,1-6,11H2,(H,12,13)
InChIKeyCVLFITJVYWTFMZ-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.30
Rot. Bonds3

About [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine

[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine (PubChem CID 116640142) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine
PubChem CID116640142
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C10H18N4O2S/c11-6-9-4-2-1-3-5-14(9)17(15,16)10-7-12-13-8-10/h7-9H,1-6,11H2,(H,12,13)
InChIKeyCVLFITJVYWTFMZ-UHFFFAOYSA-N
XLogP0.30
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]propan-2-one
CID 79560351
2-methyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 60928789
[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine
CID 116640169
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 54937182
N'-hydroxy-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-2-carboximidamide
CID 77036044
2-(aminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]piperidine-1-sulfonamide
CID 106218544
1-(1H-pyrazol-4-ylsulfonyl)azepane
CID 60911155
[(2R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 124684733
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969291
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione;hydrochloride
CID 119969518
[(2R)-1-(3-methylpyrazin-2-yl)sulfonylpiperidin-2-yl]methanamine
CID 97162685
[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 116639948

Frequently Asked Questions

What is the IUPAC name of [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine?
The IUPAC name of [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine (CID 116640142) is [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine.
What is the SMILES notation for [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine?
The canonical SMILES for [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine is NCC1CCCCCN1S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine?
The InChIKey is CVLFITJVYWTFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c11-6-9-4-2-1-3-5-14(9)17(15,16)10-7-12-13-8-10/h7-9H,1-6,11H2,(H,12,13).
What are the key properties of [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine?
[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine has a molecular weight of 258.35 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine is sourced from PubChem (CID 116640142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).