1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid

C23H29N3O8S — CID 11948748

IUPAC1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid
SMILESO=C(CNCC1CCCO1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O4S.C2H2O4/c25-21(16-22-15-19-6-3-13-28-19)23-9-11-24(12-10-23)29(26,27)20-8-7-17-4-1-2-5-18(17)14-20;3-1(4)2(5)6/h1-2,4-5,7-8,14,19,22H,3,6,9-13,15-16H2;(H,3,4)(H,5,6)
InChIKeySYMJSSVXLDCNGO-UHFFFAOYSA-N
MW507.57 g/mol
LogP0.60
Rot. Bonds6

About 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid

1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid (PubChem CID 11948748) has the molecular formula C23H29N3O8S and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid.

Molecular Properties

Compound Name1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid
PubChem CID11948748
Molecular FormulaC23H29N3O8S
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Name1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid
SMILESO=C(CNCC1CCCO1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O4S.C2H2O4/c25-21(16-22-15-19-6-3-13-28-19)23-9-11-24(12-10-23)29(26,27)20-8-7-17-4-1-2-5-18(17)14-20;3-1(4)2(5)6/h1-2,4-5,7-8,14,19,22H,3,6,9-13,15-16H2;(H,3,4)(H,5,6)
InChIKeySYMJSSVXLDCNGO-UHFFFAOYSA-N
XLogP0.60
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid?
The IUPAC name of 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid (CID 11948748) is 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid.
What is the SMILES notation for 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid?
The canonical SMILES for 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid is O=C(CNCC1CCCO1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid?
The InChIKey is SYMJSSVXLDCNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S.C2H2O4/c25-21(16-22-15-19-6-3-13-28-19)23-9-11-24(12-10-23)29(26,27)20-8-7-17-4-1-2-5-18(17)14-20;3-1(4)2(5)6/h1-2,4-5,7-8,14,19,22H,3,6,9-13,15-16H2;(H,3,4)(H,5,6).
What are the key properties of 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid?
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid has a molecular weight of 507.57 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(oxolan-2-ylmethylamino)ethanone;oxalic acid is sourced from PubChem (CID 11948748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).