3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H21ClN4O2S2 — CID 145285204

IUPAC3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC=C(c1ccc(S(=O)(=O)Nc2ncns2)cc1Cl)N1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C21H21ClN4O2S2/c1-15(26-12-6-5-9-20(26)16-7-3-2-4-8-16)18-11-10-17(13-19(18)22)30(27,28)25-21-23-14-24-29-21/h2-4,7-8,10-11,13-14,20H,1,5-6,9,12H2,(H,23,24,25)/t20-/m1/s1
InChIKeyNWNNAVUTRGPNMB-HXUWFJFHSA-N
MW461.01 g/mol
LogP5.19
Rot. Bonds6

About 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 145285204) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID145285204
Molecular FormulaC21H21ClN4O2S2
Molecular Weight461.01 g/mol
Exact Mass460.08
IUPAC Name3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC=C(c1ccc(S(=O)(=O)Nc2ncns2)cc1Cl)N1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C21H21ClN4O2S2/c1-15(26-12-6-5-9-20(26)16-7-3-2-4-8-16)18-11-10-17(13-19(18)22)30(27,28)25-21-23-14-24-29-21/h2-4,7-8,10-11,13-14,20H,1,5-6,9,12H2,(H,23,24,25)/t20-/m1/s1
InChIKeyNWNNAVUTRGPNMB-HXUWFJFHSA-N
XLogP5.19
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284336
2,5-difluoro-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284018
2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284162
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 155148189
[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
(4S)-4-[(2S)-2-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S)-2-phenylpiperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S)-2-phenylpiperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S)-2-phenylpyrrolidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S)-2-phenylpyrrolidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 158174898
(4R)-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285117
2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 157465338
4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284323
2,5-difluoro-4-[[(4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145285312
1-(2-fluorobenzoyl)-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydroindole-5-sulfonamide
CID 15951254

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 145285204) is 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is C=C(c1ccc(S(=O)(=O)Nc2ncns2)cc1Cl)N1CCCC[C@@H]1c1ccccc1.
What is the InChIKey of 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is NWNNAVUTRGPNMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-15(26-12-6-5-9-20(26)16-7-3-2-4-8-16)18-11-10-17(13-19(18)22)30(27,28)25-21-23-14-24-29-21/h2-4,7-8,10-11,13-14,20H,1,5-6,9,12H2,(H,23,24,25)/t20-/m1/s1.
What are the key properties of 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 461.01 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145285204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).