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

C17H21BrF3N3O3S — CID 69165974

IUPAC4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21BrF3N3O3S/c18-11-3-4-15(13(10-11)17(19,20)21)28(26,27)23-12-5-8-24(9-6-12)16(25)14-2-1-7-22-14/h3-4,10,12,14,22-23H,1-2,5-9H2/t14-/m0/s1
InChIKeyPPMQFJZYLXIHGV-AWEZNQCLSA-N
MW484.34 g/mol
LogP2.49
Rot. Bonds4

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

4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 69165974) has the molecular formula C17H21BrF3N3O3S and a molecular weight of 484.34 g/mol. Its IUPAC name is 4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID69165974
Molecular FormulaC17H21BrF3N3O3S
Molecular Weight484.34 g/mol
Exact Mass483.04
IUPAC Name4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21BrF3N3O3S/c18-11-3-4-15(13(10-11)17(19,20)21)28(26,27)23-12-5-8-24(9-6-12)16(25)14-2-1-7-22-14/h3-4,10,12,14,22-23H,1-2,5-9H2/t14-/m0/s1
InChIKeyPPMQFJZYLXIHGV-AWEZNQCLSA-N
XLogP2.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 52.49
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-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 69165974) is 4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PPMQFJZYLXIHGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21BrF3N3O3S/c18-11-3-4-15(13(10-11)17(19,20)21)28(26,27)23-12-5-8-24(9-6-12)16(25)14-2-1-7-22-14/h3-4,10,12,14,22-23H,1-2,5-9H2/t14-/m0/s1.
What are the key properties of 4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 484.34 g/mol, XLogP of 2.49, 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-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 69165974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).