1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

C20H26N2O6S — CID 2901944

IUPAC1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O2S.C2H2O4/c1-3-15(2)19-10-12-20(13-11-19)23(21,22)18-9-8-16-6-4-5-7-17(16)14-18;3-1(4)2(5)6/h4-9,14-15H,3,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYDSJEPGFROGKEY-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.10
Rot. Bonds4

About 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (PubChem CID 2901944) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
PubChem CID2901944
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O2S.C2H2O4/c1-3-15(2)19-10-12-20(13-11-19)23(21,22)18-9-8-16-6-4-5-7-17(16)14-18;3-1(4)2(5)6/h4-9,14-15H,3,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYDSJEPGFROGKEY-UHFFFAOYSA-N
XLogP2.10
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.10
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-Ethyl-4-naphthalen-2-ylsulfonylpiperazine
CID 973966
1-Indan-2-yl-4-(naphthalene-2-sulfonyl)-piperazine
CID 2901709
4-[4-(Naphthalene-2-sulfonyl)-piperazin-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 11948899
1-Isopropyl-4-(naphthalene-2-sulfonyl)-piperazine
CID 24747454
2-Methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2442477
3-[4-(Naphthalene-2-sulfonyl)-piperazin-1-yl]-propionic acid
CID 2986639
1-(2,6-Difluorophenyl)sulfonyl-4-naphthalen-2-ylsulfonylpiperazine;2,2,2-trifluoroacetic acid
CID 44143154
Ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate
CID 3852706
1-(4-Methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
1-(1-Benzylpiperidin-4-yl)-4-(naphthalen-2-ylsulfonyl)piperazine oxalate
CID 52998094
1-Naphthalen-2-ylsulfonyl-4-propan-2-ylpiperazine
CID 777499
Ethyl 4-(naphthalen-2-ylsulfonyl)piperazine-1-carboxylate
CID 829484

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (CID 2901944) is 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is CCC(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The InChIKey is YDSJEPGFROGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S.C2H2O4/c1-3-15(2)19-10-12-20(13-11-19)23(21,22)18-9-8-16-6-4-5-7-17(16)14-18;3-1(4)2(5)6/h4-9,14-15H,3,10-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid has a molecular weight of 422.50 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2901944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).