(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid

C20H21ClN2O8S — CID 126477379

IUPAC(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H19ClN2O4S.C2H2O4/c1-25-16-6-8-17(9-7-16)26(23,24)21-12-10-20(11-13-21)18(22)14-2-4-15(19)5-3-14;3-1(4)2(5)6/h2-9H,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyBWNSPHUSBVJOLJ-UHFFFAOYSA-N
MW484.91 g/mol
LogP1.65
Rot. Bonds4

About (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid

(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid (PubChem CID 126477379) has the molecular formula C20H21ClN2O8S and a molecular weight of 484.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
PubChem CID126477379
Molecular FormulaC20H21ClN2O8S
Molecular Weight484.91 g/mol
Exact Mass484.07
IUPAC Name(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H19ClN2O4S.C2H2O4/c1-25-16-6-8-17(9-7-16)26(23,24)21-12-10-20(11-13-21)18(22)14-2-4-15(19)5-3-14;3-1(4)2(5)6/h2-9H,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyBWNSPHUSBVJOLJ-UHFFFAOYSA-N
XLogP1.65
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 8638842
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2225522
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
[4-(aminomethyl)phenyl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119265565
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
(2-bromo-5-methoxyphenyl)-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 2710655
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 26202323
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid (CID 126477379) is (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid?
The InChIKey is BWNSPHUSBVJOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S.C2H2O4/c1-25-16-6-8-17(9-7-16)26(23,24)21-12-10-20(11-13-21)18(22)14-2-4-15(19)5-3-14;3-1(4)2(5)6/h2-9H,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid?
(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid has a molecular weight of 484.91 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 126477379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).