(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C21H19F4N3O3S — CID 66972865

IUPAC(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H19F4N3O3S/c22-15-8-6-14(7-9-15)18(21(23,24)25)27-17(19(29)28-20(13-26)10-11-20)12-32(30,31)16-4-2-1-3-5-16/h1-9,17-18,27H,10-12H2,(H,28,29)/t17-,18-/m0/s1
InChIKeyONCKUXSJYLTZBM-ROUUACIJSA-N
MW469.46 g/mol
LogP3.03
Rot. Bonds8

About (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 66972865) has the molecular formula C21H19F4N3O3S and a molecular weight of 469.46 g/mol. Its IUPAC name is (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID66972865
Molecular FormulaC21H19F4N3O3S
Molecular Weight469.46 g/mol
Exact Mass469.11
IUPAC Name(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H19F4N3O3S/c22-15-8-6-14(7-9-15)18(21(23,24)25)27-17(19(29)28-20(13-26)10-11-20)12-32(30,31)16-4-2-1-3-5-16/h1-9,17-18,27H,10-12H2,(H,28,29)/t17-,18-/m0/s1
InChIKeyONCKUXSJYLTZBM-ROUUACIJSA-N
XLogP3.03
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
(2R)-N-(1-cyanocyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
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CID 11858046
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CID 87221091
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11155952
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
N-(1-cyanocyclopropyl)-3-pentylsulfonyl-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972279
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CID 11712634
(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 70193513
N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67277630
(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858045

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 66972865) is (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is ONCKUXSJYLTZBM-ROUUACIJSA-N. The full InChI is InChI=1S/C21H19F4N3O3S/c22-15-8-6-14(7-9-15)18(21(23,24)25)27-17(19(29)28-20(13-26)10-11-20)12-32(30,31)16-4-2-1-3-5-16/h1-9,17-18,27H,10-12H2,(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 469.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 66972865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).