4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C18H23BrF3N3O3S — CID 69165620

IUPAC4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H23BrF3N3O3S/c19-13-1-2-16(15(11-13)18(20,21)22)29(27,28)24-14-5-9-25(10-6-14)17(26)12-3-7-23-8-4-12/h1-2,11-12,14,23-24H,3-10H2
InChIKeyMWIKNCAGTCVUSR-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.74
Rot. Bonds4

About 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 69165620) has the molecular formula C18H23BrF3N3O3S and a molecular weight of 498.37 g/mol. Its IUPAC name is 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID69165620
Molecular FormulaC18H23BrF3N3O3S
Molecular Weight498.37 g/mol
Exact Mass497.06
IUPAC Name4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H23BrF3N3O3S/c19-13-1-2-16(15(11-13)18(20,21)22)29(27,28)24-14-5-9-25(10-6-14)17(26)12-3-7-23-8-4-12/h1-2,11-12,14,23-24H,3-10H2
InChIKeyMWIKNCAGTCVUSR-UHFFFAOYSA-N
XLogP2.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 69165620) is 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MWIKNCAGTCVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3N3O3S/c19-13-1-2-16(15(11-13)18(20,21)22)29(27,28)24-14-5-9-25(10-6-14)17(26)12-3-7-23-8-4-12/h1-2,11-12,14,23-24H,3-10H2.
What are the key properties of 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 498.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 69165620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).