[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone

C22H25N2O4S+ — CID 8530041

IUPAC[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H24N2O4S/c25-21(17-6-2-1-3-7-17)19-8-4-5-9-20(19)22(26)24-13-11-23(12-14-24)18-10-15-29(27,28)16-18/h1-9,18H,10-16H2/p+1/t18-/m1/s1
InChIKeyBJBYYFCKILWADC-GOSISDBHSA-O
MW413.52 g/mol
LogP0.45
Rot. Bonds4

About [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone

[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone (PubChem CID 8530041) has the molecular formula C22H25N2O4S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
PubChem CID8530041
Molecular FormulaC22H25N2O4S+
Molecular Weight413.52 g/mol
Exact Mass413.15
IUPAC Name[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H24N2O4S/c25-21(17-6-2-1-3-7-17)19-8-4-5-9-20(19)22(26)24-13-11-23(12-14-24)18-10-15-29(27,28)16-18/h1-9,18H,10-16H2/p+1/t18-/m1/s1
InChIKeyBJBYYFCKILWADC-GOSISDBHSA-O
XLogP0.45
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone with MolForge

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Related Compounds

[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8530107
N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284163
2-benzoyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938591
2-benzoyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938593
phenyl-[2-(piperazine-1-carbonyl)phenyl]methanone;hydrochloride
CID 138999143
[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 9467028
[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-phenylmethanone
CID 110022807
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
[4-(2-benzoylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51183590
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
CID 8530168
phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone
CID 121130874

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone (CID 8530041) is [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1C(=O)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone?
The InChIKey is BJBYYFCKILWADC-GOSISDBHSA-O. The full InChI is InChI=1S/C22H24N2O4S/c25-21(17-6-2-1-3-7-17)19-8-4-5-9-20(19)22(26)24-13-11-23(12-14-24)18-10-15-29(27,28)16-18/h1-9,18H,10-16H2/p+1/t18-/m1/s1.
What are the key properties of [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone?
[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone has a molecular weight of 413.52 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone is sourced from PubChem (CID 8530041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).