2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole

C18H17BrN2O2S2 — CID 26943990

IUPAC2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cccc(Br)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H17BrN2O2S2/c19-14-4-3-5-15(12-14)25(22,23)21-10-8-13(9-11-21)18-20-16-6-1-2-7-17(16)24-18/h1-7,12-13H,8-11H2
InChIKeyDIUMFHYWPNUNES-UHFFFAOYSA-N
MW437.38 g/mol
LogP4.63
Rot. Bonds3

About 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole

2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole (PubChem CID 26943990) has the molecular formula C18H17BrN2O2S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
PubChem CID26943990
Molecular FormulaC18H17BrN2O2S2
Molecular Weight437.38 g/mol
Exact Mass435.99
IUPAC Name2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cccc(Br)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H17BrN2O2S2/c19-14-4-3-5-15(12-14)25(22,23)21-10-8-13(9-11-21)18-20-16-6-1-2-7-17(16)24-18/h1-7,12-13H,8-11H2
InChIKeyDIUMFHYWPNUNES-UHFFFAOYSA-N
XLogP4.63
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 26528760
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole (CID 26943990) is 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole is O=S(=O)(c1cccc(Br)c1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The InChIKey is DIUMFHYWPNUNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S2/c19-14-4-3-5-15(12-14)25(22,23)21-10-8-13(9-11-21)18-20-16-6-1-2-7-17(16)24-18/h1-7,12-13H,8-11H2.
What are the key properties of 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole has a molecular weight of 437.38 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 26943990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).