3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one

C22H23N3O4S — CID 90560390

IUPAC3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(Oc2nncc3ccccc23)CC1
InChIInChI=1S/C22H23N3O4S/c26-21(12-15-30(27,28)19-7-2-1-3-8-19)25-13-10-18(11-14-25)29-22-20-9-5-4-6-17(20)16-23-24-22/h1-9,16,18H,10-15H2
InChIKeyJTUKMQYNAYIEHB-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.86
Rot. Bonds6

About 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one

3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one (PubChem CID 90560390) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
PubChem CID90560390
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(Oc2nncc3ccccc23)CC1
InChIInChI=1S/C22H23N3O4S/c26-21(12-15-30(27,28)19-7-2-1-3-8-19)25-13-10-18(11-14-25)29-22-20-9-5-4-6-17(20)16-23-24-22/h1-9,16,18H,10-15H2
InChIKeyJTUKMQYNAYIEHB-UHFFFAOYSA-N
XLogP2.86
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclohexyl-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
CID 90560236
N-(naphthalen-1-ylmethyl)-4-phthalazin-1-yloxypiperidine-1-carboxamide
CID 90560452
1,2-oxazol-5-yl-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560162
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
(2-phenoxyphenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 121127202
3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 129356082
(4-phthalazin-1-yloxypiperidin-1-yl)-(9H-xanthen-9-yl)methanone
CID 90560342
(2,3-dimethoxyphenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560263
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]oxyphthalazine
CID 90560524
4-phthalazin-1-yloxy-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 90560454
3-(benzenesulfonyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150388
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one (CID 90560390) is 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCC(Oc2nncc3ccccc23)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one?
The InChIKey is JTUKMQYNAYIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-21(12-15-30(27,28)19-7-2-1-3-8-19)25-13-10-18(11-14-25)29-22-20-9-5-4-6-17(20)16-23-24-22/h1-9,16,18H,10-15H2.
What are the key properties of 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one?
3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one has a molecular weight of 425.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 90560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).