(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone

C21H21FN2O3S2 — CID 90589684

IUPAC(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
SMILESCCc1nc2ccc(C(=O)N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)cc2s1
InChIInChI=1S/C21H21FN2O3S2/c1-2-20-23-18-8-3-14(13-19(18)28-20)21(25)24-11-9-17(10-12-24)29(26,27)16-6-4-15(22)5-7-16/h3-8,13,17H,2,9-12H2,1H3
InChIKeyWLODDRCKQYQGEJ-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.08
Rot. Bonds4

About (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone

(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone (PubChem CID 90589684) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
PubChem CID90589684
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Name(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
SMILESCCc1nc2ccc(C(=O)N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)cc2s1
InChIInChI=1S/C21H21FN2O3S2/c1-2-20-23-18-8-3-14(13-19(18)28-20)21(25)24-11-9-17(10-12-24)29(26,27)16-6-4-15(22)5-7-16/h3-8,13,17H,2,9-12H2,1H3
InChIKeyWLODDRCKQYQGEJ-UHFFFAOYSA-N
XLogP4.08
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2-ethyl-1,3-benzothiazol-6-yl)methanone
CID 97417318
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594199
[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(1H-indol-6-yl)methanone
CID 90589712
[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 71808797
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953
3H-benzimidazol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591860
[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 90589784
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150005
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
2,1,3-benzothiadiazol-5-yl-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 71809204
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The IUPAC name of (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone (CID 90589684) is (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The canonical SMILES for (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone is CCc1nc2ccc(C(=O)N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)cc2s1.
What is the InChIKey of (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
The InChIKey is WLODDRCKQYQGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c1-2-20-23-18-8-3-14(13-19(18)28-20)21(25)24-11-9-17(10-12-24)29(26,27)16-6-4-15(22)5-7-16/h3-8,13,17H,2,9-12H2,1H3.
What are the key properties of (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone?
(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone has a molecular weight of 432.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone is sourced from PubChem (CID 90589684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).