azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone

C21H28N4O3S — CID 92575414

IUPACazepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCCC1
InChIInChI=1S/C21H28N4O3S/c26-21(24-12-6-1-2-7-13-24)19-16-22-23-20(19)17-10-14-25(15-11-17)29(27,28)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2,(H,22,23)
InChIKeyXXRCWBMUVUDWSA-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.99
Rot. Bonds4

About azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone

azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone (PubChem CID 92575414) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone
PubChem CID92575414
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Nameazepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCCC1
InChIInChI=1S/C21H28N4O3S/c26-21(24-12-6-1-2-7-13-24)19-16-22-23-20(19)17-10-14-25(15-11-17)29(27,28)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2,(H,22,23)
InChIKeyXXRCWBMUVUDWSA-UHFFFAOYSA-N
XLogP2.99
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(benzenesulfonyl)piperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 92605973
[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 124982796
azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrazolo[1,5-a]pyridin-3-yl]methanone
CID 160628943
(5-cyclohexyl-1H-pyrazol-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 70732469
1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 92576224
azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone
CID 110088119
[5-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 124948630
(1-ethylpyrazol-3-yl)-[4-[4-(pyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 110082899
azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 110082926
3-[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72844387
methyl 4-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate
CID 70755411
azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110083010

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone (CID 92575414) is azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone?
The InChIKey is XXRCWBMUVUDWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c26-21(24-12-6-1-2-7-13-24)19-16-22-23-20(19)17-10-14-25(15-11-17)29(27,28)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2,(H,22,23).
What are the key properties of azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone?
azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone has a molecular weight of 416.55 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 92575414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).