2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H22F2N4O3S2 — CID 71559034

IUPAC2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1ccc([C@H]2CCNC[C@@H]2COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1
InChIInChI=1S/C21H22F2N4O3S2/c1-13-2-4-14(5-3-13)16-6-7-24-10-15(16)11-30-19-8-18(23)20(9-17(19)22)32(28,29)27-21-25-12-26-31-21/h2-5,8-9,12,15-16,24H,6-7,10-11H2,1H3,(H,25,26,27)/t15-,16-/m1/s1
InChIKeyZBELRVLBJKOYGL-HZPDHXFCSA-N
MW480.56 g/mol
LogP3.70
Rot. Bonds7

About 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71559034) has the molecular formula C21H22F2N4O3S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71559034
Molecular FormulaC21H22F2N4O3S2
Molecular Weight480.56 g/mol
Exact Mass480.11
IUPAC Name2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1ccc([C@H]2CCNC[C@@H]2COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1
InChIInChI=1S/C21H22F2N4O3S2/c1-13-2-4-14(5-3-13)16-6-7-24-10-15(16)11-30-19-8-18(23)20(9-17(19)22)32(28,29)27-21-25-12-26-31-21/h2-5,8-9,12,15-16,24H,6-7,10-11H2,1H3,(H,25,26,27)/t15-,16-/m1/s1
InChIKeyZBELRVLBJKOYGL-HZPDHXFCSA-N
XLogP3.70
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558883
4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 89545507
4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71557630
4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71557789
4-[[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558118
2,5-difluoro-4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558271
4-[[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558272
2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558274
4-[[(3S,4R)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558578
4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558725
4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717491
4-(4-chloro-2-piperidin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717518

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71559034) is 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1ccc([C@H]2CCNC[C@@H]2COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1.
What is the InChIKey of 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ZBELRVLBJKOYGL-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H22F2N4O3S2/c1-13-2-4-14(5-3-13)16-6-7-24-10-15(16)11-30-19-8-18(23)20(9-17(19)22)32(28,29)27-21-25-12-26-31-21/h2-5,8-9,12,15-16,24H,6-7,10-11H2,1H3,(H,25,26,27)/t15-,16-/m1/s1.
What are the key properties of 2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 480.56 g/mol, XLogP of 3.70, 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-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71559034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).