N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C19H17BrFN3O3S2 — CID 16831566

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17BrFN3O3S2/c20-13-1-6-16-17(11-13)28-19(22-16)23-18(25)12-7-9-24(10-8-12)29(26,27)15-4-2-14(21)3-5-15/h1-6,11-12H,7-10H2,(H,22,23,25)
InChIKeyYAPWEAOHQQBXAR-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.24
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16831566) has the molecular formula C19H17BrFN3O3S2 and a molecular weight of 498.40 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16831566
Molecular FormulaC19H17BrFN3O3S2
Molecular Weight498.40 g/mol
Exact Mass496.99
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17BrFN3O3S2/c20-13-1-6-16-17(11-13)28-19(22-16)23-18(25)12-7-9-24(10-8-12)29(26,27)15-4-2-14(21)3-5-15/h1-6,11-12H,7-10H2,(H,22,23,25)
InChIKeyYAPWEAOHQQBXAR-UHFFFAOYSA-N
XLogP4.24
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831705
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828886
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16862782
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16831616
1-(benzenesulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16828884
1-(4-methoxyphenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16831909
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 4219162
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861769
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 16831566) is N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is O=C(Nc1nc2ccc(Br)cc2s1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is YAPWEAOHQQBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O3S2/c20-13-1-6-16-17(11-13)28-19(22-16)23-18(25)12-7-9-24(10-8-12)29(26,27)15-4-2-14(21)3-5-15/h1-6,11-12H,7-10H2,(H,22,23,25).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 498.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16831566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).