(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone

C21H16F4N2O3S — CID 2127586

IUPAC(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H16F4N2O3S/c22-17-12-16(18(23)20(25)19(17)24)21(28)26-7-9-27(10-8-26)31(29,30)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2
InChIKeySKRHVTSESHPJOY-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.54
Rot. Bonds3

About (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone

(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone (PubChem CID 2127586) has the molecular formula C21H16F4N2O3S and a molecular weight of 452.43 g/mol. Its IUPAC name is (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone.

Molecular Properties

Compound Name(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone
PubChem CID2127586
Molecular FormulaC21H16F4N2O3S
Molecular Weight452.43 g/mol
Exact Mass452.08
IUPAC Name(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H16F4N2O3S/c22-17-12-16(18(23)20(25)19(17)24)21(28)26-7-9-27(10-8-26)31(29,30)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2
InChIKeySKRHVTSESHPJOY-UHFFFAOYSA-N
XLogP3.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-hydroxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18105471
(2,4-dimethylphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7535266
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
(2-hydroxy-4-methylphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 33240685
(2-chloro-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9495925
(2-chloro-4-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 32694457
6-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2,4-dihydro-1H-pyridazin-3-one
CID 2080058
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
(6-methyl-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148430
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
(1,5-dimethylpyrazol-3-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 60527755

Frequently Asked Questions

What is the IUPAC name of (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone?
The IUPAC name of (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone (CID 2127586) is (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone.
What is the SMILES notation for (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone?
The canonical SMILES for (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone?
The InChIKey is SKRHVTSESHPJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O3S/c22-17-12-16(18(23)20(25)19(17)24)21(28)26-7-9-27(10-8-26)31(29,30)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2.
What are the key properties of (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone?
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone has a molecular weight of 452.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone is sourced from PubChem (CID 2127586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).