4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H29BrF3N3O4S — CID 69165615

IUPAC4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)C(=O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)C1
InChIInChI=1S/C22H29BrF3N3O4S/c1-21(2,3)20(31)29-9-6-14(13-29)19(30)28-10-7-16(8-11-28)27-34(32,33)18-5-4-15(23)12-17(18)22(24,25)26/h4-5,12,14,16,27H,6-11,13H2,1-3H3/t14-/m0/s1
InChIKeyYHTBXSPHIAZXOW-AWEZNQCLSA-N
MW568.46 g/mol
LogP3.63
Rot. Bonds4

About 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 69165615) has the molecular formula C22H29BrF3N3O4S and a molecular weight of 568.46 g/mol. Its IUPAC name is 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID69165615
Molecular FormulaC22H29BrF3N3O4S
Molecular Weight568.46 g/mol
Exact Mass567.10
IUPAC Name4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)C(=O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)C1
InChIInChI=1S/C22H29BrF3N3O4S/c1-21(2,3)20(31)29-9-6-14(13-29)19(30)28-10-7-16(8-11-28)27-34(32,33)18-5-4-15(23)12-17(18)22(24,25)26/h4-5,12,14,16,27H,6-11,13H2,1-3H3/t14-/m0/s1
InChIKeyYHTBXSPHIAZXOW-AWEZNQCLSA-N
XLogP3.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 69165615) is 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)(C)C(=O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)C1.
What is the InChIKey of 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YHTBXSPHIAZXOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29BrF3N3O4S/c1-21(2,3)20(31)29-9-6-14(13-29)19(30)28-10-7-16(8-11-28)27-34(32,33)18-5-4-15(23)12-17(18)22(24,25)26/h4-5,12,14,16,27H,6-11,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 568.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 69165615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).