azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone

C22H30N4O4S — CID 110088119

IUPACazepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2c2[nH]ncc2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-30-17-9-11-18(12-10-17)31(28,29)26-15-7-4-8-20(26)21-19(16-23-24-21)22(27)25-13-5-2-3-6-14-25/h9-12,16,20H,2-8,13-15H2,1H3,(H,23,24)
InChIKeyBDBOHWUCLNVMIR-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.35
Rot. Bonds5

About azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone

azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone (PubChem CID 110088119) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone
PubChem CID110088119
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Nameazepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2c2[nH]ncc2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-30-17-9-11-18(12-10-17)31(28,29)26-15-7-4-8-20(26)21-19(16-23-24-21)22(27)25-13-5-2-3-6-14-25/h9-12,16,20H,2-8,13-15H2,1H3,(H,23,24)
InChIKeyBDBOHWUCLNVMIR-UHFFFAOYSA-N
XLogP3.35
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 124948630
[5-[1-(3,4-difluorophenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
CID 127244589
5-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 110088094
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 92575414
[2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110084545
3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-imidazole
CID 110104512
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 124982796
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone (CID 110088119) is azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone is COc1ccc(S(=O)(=O)N2CCCCC2c2[nH]ncc2C(=O)N2CCCCCC2)cc1.
What is the InChIKey of azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone?
The InChIKey is BDBOHWUCLNVMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-30-17-9-11-18(12-10-17)31(28,29)26-15-7-4-8-20(26)21-19(16-23-24-21)22(27)25-13-5-2-3-6-14-25/h9-12,16,20H,2-8,13-15H2,1H3,(H,23,24).
What are the key properties of azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone?
azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone has a molecular weight of 446.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 110088119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).