1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone

C21H28N2O4S — CID 16645251

IUPAC1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCCCCCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c2ccccc12
InChIInChI=1S/C21H28N2O4S/c1-3-4-7-16-27-20-10-11-21(19-9-6-5-8-18(19)20)28(25,26)23-14-12-22(13-15-23)17(2)24/h5-6,8-11H,3-4,7,12-16H2,1-2H3
InChIKeyFIAOBTIGOIPGDE-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.26
Rot. Bonds7

About 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone

1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 16645251) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID16645251
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCCCCCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c2ccccc12
InChIInChI=1S/C21H28N2O4S/c1-3-4-7-16-27-20-10-11-21(19-9-6-5-8-18(19)20)28(25,26)23-14-12-22(13-15-23)17(2)24/h5-6,8-11H,3-4,7,12-16H2,1-2H3
InChIKeyFIAOBTIGOIPGDE-UHFFFAOYSA-N
XLogP3.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-propoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanol
CID 16644919
2,6-dimethyl-4-(4-pentoxynaphthalen-1-yl)sulfonylmorpholine
CID 16645000
N-methyl-4-pentoxynaphthalene-1-sulfonamide
CID 50876527
4-dodecoxynaphthalene-1-sulfonamide
CID 54239481
N-(1-adamantyl)-4-pentoxynaphthalene-1-sulfonamide
CID 170915645
4-butoxynaphthalene-1-sulfonamide
CID 43342503
1,4-didodecoxynaphthalene
CID 21304164
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
N-(2-aminoethyl)-4-pentoxynaphthalene-1-sulfonamide
CID 164548551
1,4-dibutoxynaphthalene
CID 22016411
1-[1-(4-ethoxynaphthalen-1-yl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975042
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone (CID 16645251) is 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone is CCCCCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c2ccccc12.
What is the InChIKey of 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is FIAOBTIGOIPGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-3-4-7-16-27-20-10-11-21(19-9-6-5-8-18(19)20)28(25,26)23-14-12-22(13-15-23)17(2)24/h5-6,8-11H,3-4,7,12-16H2,1-2H3.
What are the key properties of 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone?
1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 404.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 16645251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).