3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H20BrFN4O2S2 — CID 155148189

IUPAC3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc(CN2CCC(F)C[C@H]2c2ccccc2)c(Br)c1
InChIInChI=1S/C20H20BrFN4O2S2/c21-18-11-17(30(27,28)25-20-23-13-24-29-20)7-6-15(18)12-26-9-8-16(22)10-19(26)14-4-2-1-3-5-14/h1-7,11,13,16,19H,8-10,12H2,(H,23,24,25)/t16?,19-/m0/s1
InChIKeyLYCOVMOTIXBZPN-CVMIBEPCSA-N
MW511.44 g/mol
LogP4.78
Rot. Bonds6

About 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 155148189) has the molecular formula C20H20BrFN4O2S2 and a molecular weight of 511.44 g/mol. Its IUPAC name is 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID155148189
Molecular FormulaC20H20BrFN4O2S2
Molecular Weight511.44 g/mol
Exact Mass510.02
IUPAC Name3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc(CN2CCC(F)C[C@H]2c2ccccc2)c(Br)c1
InChIInChI=1S/C20H20BrFN4O2S2/c21-18-11-17(30(27,28)25-20-23-13-24-29-20)7-6-15(18)12-26-9-8-16(22)10-19(26)14-4-2-1-3-5-14/h1-7,11,13,16,19H,8-10,12H2,(H,23,24,25)/t16?,19-/m0/s1
InChIKeyLYCOVMOTIXBZPN-CVMIBEPCSA-N
XLogP4.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 157465338
2,5-difluoro-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284018
2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145285312
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
2,5-difluoro-4-[[(7R)-7-phenyl-6-azaspiro[2.5]octan-6-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
CID 145285241
2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284261
3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145285204
3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284336
5-cyano-2-fluoro-4-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-N-(6-fluoro-2-pyridinyl)-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]benzenesulfonamide;5-cyano-2-fluoro-4-[[(2S)-2-pyridin-4-ylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;5-cyano-2-fluoro-4-[(2-pyridin-4-ylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-4-[[(2S,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;3-cyano-N-(6-methyl-2-pyridinyl)-4-[[(2R)-2-phenylpiperidin-1-yl]methyl]benzenesulfonamide
CID 158445454
[1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 135284118
2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284162
(4R)-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285117

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 155148189) is 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1ccc(CN2CCC(F)C[C@H]2c2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LYCOVMOTIXBZPN-CVMIBEPCSA-N. The full InChI is InChI=1S/C20H20BrFN4O2S2/c21-18-11-17(30(27,28)25-20-23-13-24-29-20)7-6-15(18)12-26-9-8-16(22)10-19(26)14-4-2-1-3-5-14/h1-7,11,13,16,19H,8-10,12H2,(H,23,24,25)/t16?,19-/m0/s1.
What are the key properties of 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 511.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 155148189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).