(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid

C23H22N2O7S — CID 163326596

IUPAC(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H20N2O3S.C2H2O4/c24-21(18-7-2-1-3-8-18)22-12-14-23(15-13-22)27(25,26)20-11-10-17-6-4-5-9-19(17)16-20;3-1(4)2(5)6/h1-11,16H,12-15H2;(H,3,4)(H,5,6)
InChIKeyVOLMDECISRJZFP-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.14
Rot. Bonds3

About (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid

(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid (PubChem CID 163326596) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
PubChem CID163326596
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H20N2O3S.C2H2O4/c24-21(18-7-2-1-3-8-18)22-12-14-23(15-13-22)27(25,26)20-11-10-17-6-4-5-9-19(17)16-20;3-1(4)2(5)6/h1-11,16H,12-15H2;(H,3,4)(H,5,6)
InChIKeyVOLMDECISRJZFP-UHFFFAOYSA-N
XLogP2.14
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559
(2-chloro-4-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 32694457
(3-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 52693720
(6-methyl-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148430
[4-[tert-butyl(ethyl)amino]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 22628059
[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 22628206
(2,4-dimethylphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7535266
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone
CID 2127586
6-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2,4-dihydro-1H-pyridazin-3-one
CID 2080058
(2-chloro-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9495925

Frequently Asked Questions

What is the IUPAC name of (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid?
The IUPAC name of (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid (CID 163326596) is (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid.
What is the SMILES notation for (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid?
The canonical SMILES for (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid?
The InChIKey is VOLMDECISRJZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S.C2H2O4/c24-21(18-7-2-1-3-8-18)22-12-14-23(15-13-22)27(25,26)20-11-10-17-6-4-5-9-19(17)16-20;3-1(4)2(5)6/h1-11,16H,12-15H2;(H,3,4)(H,5,6).
What are the key properties of (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid?
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid has a molecular weight of 470.50 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid is sourced from PubChem (CID 163326596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).