4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane

C12H21N3O3S — CID 139013446

IUPAC4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
SMILESCOCC1CCCN(S(=O)(=O)c2ccnn2C)CC1
InChIInChI=1S/C12H21N3O3S/c1-14-12(5-7-13-14)19(16,17)15-8-3-4-11(6-9-15)10-18-2/h5,7,11H,3-4,6,8-10H2,1-2H3
InChIKeyBTFSBVJJJAEPCL-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.86
Rot. Bonds4

About 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane

4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane (PubChem CID 139013446) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane.

Molecular Properties

Compound Name4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
PubChem CID139013446
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
SMILESCOCC1CCCN(S(=O)(=O)c2ccnn2C)CC1
InChIInChI=1S/C12H21N3O3S/c1-14-12(5-7-13-14)19(16,17)15-8-3-4-11(6-9-15)10-18-2/h5,7,11H,3-4,6,8-10H2,1-2H3
InChIKeyBTFSBVJJJAEPCL-UHFFFAOYSA-N
XLogP0.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 104710312
methyl 1-(2-methylpyrazol-3-yl)sulfonylpiperidine-4-carboxylate
CID 113444014
1-(2-methylpyrazol-3-yl)sulfonyl-4-[[(2S)-oxan-2-yl]methoxy]piperidine
CID 124727248
1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708376
5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
CID 114801854
(3R)-1-(2-methylpyrazol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 104709718
1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-one
CID 104709956
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
3-methyl-1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-amine
CID 104710309
1-(2-methylpyrazol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 104709610
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
[4-methyl-1-(2-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]methanamine
CID 114960765

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane?
The IUPAC name of 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane (CID 139013446) is 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane.
What is the SMILES notation for 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane?
The canonical SMILES for 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane is COCC1CCCN(S(=O)(=O)c2ccnn2C)CC1.
What is the InChIKey of 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane?
The InChIKey is BTFSBVJJJAEPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-14-12(5-7-13-14)19(16,17)15-8-3-4-11(6-9-15)10-18-2/h5,7,11H,3-4,6,8-10H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane?
4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane has a molecular weight of 287.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane is sourced from PubChem (CID 139013446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).