4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H20ClN5O3S2 — CID 78111126

IUPAC4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1OCC1CNCCC1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5O3S2/c22-17-3-1-14(2-4-17)19-7-8-24-11-16(19)12-30-20-6-5-18(9-15(20)10-23)32(28,29)27-21-25-13-26-31-21/h1-6,9,13,16,19,24H,7-8,11-12H2,(H,25,26,27)
InChIKeyVCBUTPHQBHZMSO-UHFFFAOYSA-N
MW490.01 g/mol
LogP3.64
Rot. Bonds7

About 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 78111126) has the molecular formula C21H20ClN5O3S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID78111126
Molecular FormulaC21H20ClN5O3S2
Molecular Weight490.01 g/mol
Exact Mass489.07
IUPAC Name4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1OCC1CNCCC1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5O3S2/c22-17-3-1-14(2-4-17)19-7-8-24-11-16(19)12-30-20-6-5-18(9-15(20)10-23)32(28,29)27-21-25-13-26-31-21/h1-6,9,13,16,19,24H,7-8,11-12H2,(H,25,26,27)
InChIKeyVCBUTPHQBHZMSO-UHFFFAOYSA-N
XLogP3.64
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-propan-2-ylbenzenesulfonamide
CID 71558728
2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111365
2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
CID 91902973
4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559327
4-[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716180
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 149434749
3-cyano-4-[4-phenyl-2-[3-[(2-piperidin-4-ylethylamino)methyl]phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 118540849
3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 154937123
(3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 152707992
4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 121375272
4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716303

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 78111126) is 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1OCC1CNCCC1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is VCBUTPHQBHZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S2/c22-17-3-1-14(2-4-17)19-7-8-24-11-16(19)12-30-20-6-5-18(9-15(20)10-23)32(28,29)27-21-25-13-26-31-21/h1-6,9,13,16,19,24H,7-8,11-12H2,(H,25,26,27).
What are the key properties of 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 490.01 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 78111126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).