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

C21H23ClN4O2S2 — CID 135284336

IUPAC3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(c1ccc(S(=O)(=O)Nc2ncns2)cc1Cl)N1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C21H23ClN4O2S2/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/h2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3,(H,23,24,25)/t15?,20-/m0/s1
InChIKeyIJGLQRKSMNQEGW-MBABXSBOSA-N
MW463.03 g/mol
LogP5.28
Rot. Bonds6

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

3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 135284336) has the molecular formula C21H23ClN4O2S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is 3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID135284336
Molecular FormulaC21H23ClN4O2S2
Molecular Weight463.03 g/mol
Exact Mass462.10
IUPAC Name3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(c1ccc(S(=O)(=O)Nc2ncns2)cc1Cl)N1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C21H23ClN4O2S2/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/h2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3,(H,23,24,25)/t15?,20-/m0/s1
InChIKeyIJGLQRKSMNQEGW-MBABXSBOSA-N
XLogP5.28
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284162
3-chloro-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethenyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145285204
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2R)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135352114
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135352073
2-[(2-phenylpiperidin-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284233
2,5-difluoro-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284018
3-bromo-4-[[(2S)-4-fluoro-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 155148189
(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
[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
(4R)-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285117
molecular hydrogen;(4R)-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;pyridine
CID 145285304
(2S)-2-phenyl-1-propan-2-ylpiperidine
CID 140931618

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 135284336) is 3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC(c1ccc(S(=O)(=O)Nc2ncns2)cc1Cl)N1CCCC[C@H]1c1ccccc1.
What is the InChIKey of 3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is IJGLQRKSMNQEGW-MBABXSBOSA-N. The full InChI is InChI=1S/C21H23ClN4O2S2/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/h2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3,(H,23,24,25)/t15?,20-/m0/s1.
What are the key properties of 3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-chloro-4-[1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 463.03 g/mol, XLogP of 5.28, 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-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135284336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).