(1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone

C26H28N2O3S — CID 118013347

IUPAC(1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc3ccccc3c2)CC1c1ccccc1
InChIInChI=1S/C26H28N2O3S/c29-26(22-12-16-32(30,31)17-13-22)28-15-14-27(19-25(28)21-7-2-1-3-8-21)24-11-10-20-6-4-5-9-23(20)18-24/h1-11,18,22,25H,12-17,19H2
InChIKeyPMRNENKOCUOSEC-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.05
Rot. Bonds3

About (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone

(1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone (PubChem CID 118013347) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone
PubChem CID118013347
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc3ccccc3c2)CC1c1ccccc1
InChIInChI=1S/C26H28N2O3S/c29-26(22-12-16-32(30,31)17-13-22)28-15-14-27(19-25(28)21-7-2-1-3-8-21)24-11-10-20-6-4-5-9-23(20)18-24/h1-11,18,22,25H,12-17,19H2
InChIKeyPMRNENKOCUOSEC-UHFFFAOYSA-N
XLogP4.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 118079501
CID 118079501
(1,1-Dioxothian-4-yl)-[2-phenyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118013352
N-[[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89659460
(1,1-Dioxothian-4-yl)-(4-naphthalen-2-yl-2-thiophen-2-ylpiperazin-1-yl)methanone
CID 118013353
(1,1-Dioxothian-4-yl)-(4-naphthalen-1-yl-2-thiophen-2-ylpiperazin-1-yl)methanone
CID 118013366
(1,1-Dioxothian-4-yl)-[2-phenyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118013372
3-(Benzylsulfonyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2228001
[1-(Benzylsulfonyl)piperidin-4-yl][4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 16016543
3-(benzenesulfonyl)-N-(4-piperazin-1-ylnaphthalen-1-yl)propanamide
CID 172433729
N-naphthalen-2-yl-N-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide
CID 177372002
[4-(2,3-Dimethylphenyl)piperazin-1-yl]{1-[(2-methylbenzyl)sulfonyl]piperidin-4-yl}methanone
CID 46265541
1-Naphthalen-2-yl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 45256460

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone (CID 118013347) is (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc3ccccc3c2)CC1c1ccccc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone?
The InChIKey is PMRNENKOCUOSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c29-26(22-12-16-32(30,31)17-13-22)28-15-14-27(19-25(28)21-7-2-1-3-8-21)24-11-10-20-6-4-5-9-23(20)18-24/h1-11,18,22,25H,12-17,19H2.
What are the key properties of (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone?
(1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone has a molecular weight of 448.59 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-(4-naphthalen-2-yl-2-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 118013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).