2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H20F2N4O3S2 — CID 78111365

IUPAC2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OCC2CNCCC2c2ccccc2)cc1F
InChIInChI=1S/C20H20F2N4O3S2/c21-16-9-19(31(27,28)26-20-24-12-25-30-20)17(22)8-18(16)29-11-14-10-23-7-6-15(14)13-4-2-1-3-5-13/h1-5,8-9,12,14-15,23H,6-7,10-11H2,(H,24,25,26)
InChIKeyWNPQUCQKSFDNDS-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.39
Rot. Bonds7

About 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 78111365) has the molecular formula C20H20F2N4O3S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID78111365
Molecular FormulaC20H20F2N4O3S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Name2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OCC2CNCCC2c2ccccc2)cc1F
InChIInChI=1S/C20H20F2N4O3S2/c21-16-9-19(31(27,28)26-20-24-12-25-30-20)17(22)8-18(16)29-11-14-10-23-7-6-15(14)13-4-2-1-3-5-13/h1-5,8-9,12,14-15,23H,6-7,10-11H2,(H,24,25,26)
InChIKeyWNPQUCQKSFDNDS-UHFFFAOYSA-N
XLogP3.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 78111365) is 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(OCC2CNCCC2c2ccccc2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is WNPQUCQKSFDNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S2/c21-16-9-19(31(27,28)26-20-24-12-25-30-20)17(22)8-18(16)29-11-14-10-23-7-6-15(14)13-4-2-1-3-5-13/h1-5,8-9,12,14-15,23H,6-7,10-11H2,(H,24,25,26).
What are the key properties of 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 466.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 78111365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).