4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid

C18H20N2O5S — CID 2437623

IUPAC4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H20N2O5S/c21-17(7-8-18(22)23)19-9-11-20(12-10-19)26(24,25)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,22,23)
InChIKeyKANLOVFRNUYHDA-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.54
Rot. Bonds5

About 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid

4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 2437623) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID2437623
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H20N2O5S/c21-17(7-8-18(22)23)19-9-11-20(12-10-19)26(24,25)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,22,23)
InChIKeyKANLOVFRNUYHDA-UHFFFAOYSA-N
XLogP1.54
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Naphthalenesulfonyl)aspartyl-(2-phenethyl)amide
CID 9867157
1-(Naphthalene-2-sulfonyl)piperidine-4-carboxylic acid
CID 811844
1-[N-methyl-N-(naphthalen-2-ylsulfonyl)glycyl]piperidine-4-carboxamide
CID 1093333
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
3-Methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 1151515
Cyclohexyl[4-(2-naphthalenylsulfonyl)-1-piperazinyl]methanone
CID 3816991
Ethyl 1-{[1-(2-naphthylsulfonyl)-4-piperidinyl]carbonyl}-4-piperidinecarboxylate
CID 2989238
1-(5,6,7,8-Tetrahydronaphthalene-2-sulfonyl)piperidine-4-carboxylic acid
CID 2456574
2-[Methyl(2-naphthylsulfonyl)amino]-1-(4-methylpiperidyl)ethan-1-one
CID 1093332
N-[2-(dimethylamino)ethyl]-1-(2-naphthylsulfonyl)-4-piperidinecarboxamide
CID 6459433
4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 16293825

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid (CID 2437623) is 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is KANLOVFRNUYHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c21-17(7-8-18(22)23)19-9-11-20(12-10-19)26(24,25)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,22,23).
What are the key properties of 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid?
4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 376.43 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 2437623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).