[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C17H18FN3O3S2 — CID 4800345

IUPAC[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O3S2/c1-25-16-15(3-2-8-19-16)17(22)20-9-11-21(12-10-20)26(23,24)14-6-4-13(18)5-7-14/h2-8H,9-12H2,1H3
InChIKeyYBUSMESJRKFGHN-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.09
Rot. Bonds4

About [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 4800345) has the molecular formula C17H18FN3O3S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID4800345
Molecular FormulaC17H18FN3O3S2
Molecular Weight395.48 g/mol
Exact Mass395.08
IUPAC Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O3S2/c1-25-16-15(3-2-8-19-16)17(22)20-9-11-21(12-10-20)26(23,24)14-6-4-13(18)5-7-14/h2-8H,9-12H2,1H3
InChIKeyYBUSMESJRKFGHN-UHFFFAOYSA-N
XLogP2.09
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(4-fluorophenylthio)pyridin-3-yl)methanone
CID 24771013
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(phenylthio)pyridin-3-yl)methanone
CID 24771071
N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-nicotinamide
CID 44475062
(4-Propylsulfonylpiperazin-1-yl)-pyridin-3-ylmethanone
CID 719649
Cnv-2197944
CID 44595848
N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
CID 44201382
N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
CID 44201383
2-(methylsulfanyl)-N-[3-(pyrrolidine-1-sulfonyl)phenyl]pyridine-3-carboxamide
CID 3672825
2-(Methylthio)-N-(3-(morpholinosulfonyl)phenyl)nicotinamide
CID 4308744
N-cyclohexyl-N-methyl-2-propylsulfanylpyridine-3-carboxamide
CID 60165516
N-(4-Fluoro-phenyl)-6-methanesulfonyl-1-oxy-nicotinamide
CID 9883149
[2-[[5-[(4-Fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 59446384

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 4800345) is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is YBUSMESJRKFGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S2/c1-25-16-15(3-2-8-19-16)17(22)20-9-11-21(12-10-20)26(23,24)14-6-4-13(18)5-7-14/h2-8H,9-12H2,1H3.
What are the key properties of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 395.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 4800345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).