3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C20H22BrF3N2O3S — CID 68950568

IUPAC3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)c(Br)c3)cc2)C1
InChIInChI=1S/C20H22BrF3N2O3S/c1-2-10-26-11-9-15(13-26)14-3-5-16(6-4-14)25-30(27,28)17-7-8-19(18(21)12-17)29-20(22,23)24/h3-8,12,15,25H,2,9-11,13H2,1H3/t15-/m1/s1
InChIKeyAHZRJCGGIODGSP-OAHLLOKOSA-N
MW507.37 g/mol
LogP5.35
Rot. Bonds7

About 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 68950568) has the molecular formula C20H22BrF3N2O3S and a molecular weight of 507.37 g/mol. Its IUPAC name is 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID68950568
Molecular FormulaC20H22BrF3N2O3S
Molecular Weight507.37 g/mol
Exact Mass506.05
IUPAC Name3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)c(Br)c3)cc2)C1
InChIInChI=1S/C20H22BrF3N2O3S/c1-2-10-26-11-9-15(13-26)14-3-5-16(6-4-14)25-30(27,28)17-7-8-19(18(21)12-17)29-20(22,23)24/h3-8,12,15,25H,2,9-11,13H2,1H3/t15-/m1/s1
InChIKeyAHZRJCGGIODGSP-OAHLLOKOSA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 67071258
4-(azetidin-1-yl)-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071474
3-fluoro-4-prop-1-en-2-yl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071267
3-(difluoromethoxy)-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 68954670
4-cyano-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071541
4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 16752628
4-ethenyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071463
4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071234
4-morpholin-4-yl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071295
3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 68949995
3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide;hydrochloride
CID 68949994
N-[4-(4-ethylmorpholin-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 24815911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 68950568) is 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is CCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)c(Br)c3)cc2)C1.
What is the InChIKey of 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is AHZRJCGGIODGSP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22BrF3N2O3S/c1-2-10-26-11-9-15(13-26)14-3-5-16(6-4-14)25-30(27,28)17-7-8-19(18(21)12-17)29-20(22,23)24/h3-8,12,15,25H,2,9-11,13H2,1H3/t15-/m1/s1.
What are the key properties of 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 507.37 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 68950568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).