2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H19F5N4O3S2 — CID 164619698

IUPAC2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIInChI=1S/C21H19F5N4O3S2/c22-15-9-19(35(31,32)29-20-27-12-28-34-20)16(23)8-18(15)33-17-6-7-30(11-21(24,25)26)10-14(17)13-4-2-1-3-5-13/h1-5,8-9,12,14,17H,6-7,10-11H2,(H,27,28,29)/t14-,17+/m1/s1
InChIKeyWNZPTMMXFUGYBN-PBHICJAKSA-N
MW534.53 g/mol
LogP4.42
Rot. Bonds7

About 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 164619698) has the molecular formula C21H19F5N4O3S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID164619698
Molecular FormulaC21H19F5N4O3S2
Molecular Weight534.53 g/mol
Exact Mass534.08
IUPAC Name2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIInChI=1S/C21H19F5N4O3S2/c22-15-9-19(35(31,32)29-20-27-12-28-34-20)16(23)8-18(15)33-17-6-7-30(11-21(24,25)26)10-14(17)13-4-2-1-3-5-13/h1-5,8-9,12,14,17H,6-7,10-11H2,(H,27,28,29)/t14-,17+/m1/s1
InChIKeyWNZPTMMXFUGYBN-PBHICJAKSA-N
XLogP4.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 164619698) is 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is WNZPTMMXFUGYBN-PBHICJAKSA-N. The full InChI is InChI=1S/C21H19F5N4O3S2/c22-15-9-19(35(31,32)29-20-27-12-28-34-20)16(23)8-18(15)33-17-6-7-30(11-21(24,25)26)10-14(17)13-4-2-1-3-5-13/h1-5,8-9,12,14,17H,6-7,10-11H2,(H,27,28,29)/t14-,17+/m1/s1.
What are the key properties of 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 534.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[(3S,4S)-3-phenyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 164619698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).