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

C20H19ClF2N4O3S2 — CID 71557630

IUPAC4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C20H19ClF2N4O3S2/c21-14-3-1-12(2-4-14)15-5-6-24-9-13(15)10-30-18-7-17(23)19(8-16(18)22)32(28,29)27-20-25-11-26-31-20/h1-4,7-8,11,13,15,24H,5-6,9-10H2,(H,25,26,27)/t13-,15-/m1/s1
InChIKeyOCGIYHGXHMLCPX-UKRRQHHQSA-N
MW500.98 g/mol
LogP4.04
Rot. Bonds7

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

4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71557630) has the molecular formula C20H19ClF2N4O3S2 and a molecular weight of 500.98 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71557630
Molecular FormulaC20H19ClF2N4O3S2
Molecular Weight500.98 g/mol
Exact Mass500.06
IUPAC Name4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C20H19ClF2N4O3S2/c21-14-3-1-12(2-4-14)15-5-6-24-9-13(15)10-30-18-7-17(23)19(8-16(18)22)32(28,29)27-20-25-11-26-31-20/h1-4,7-8,11,13,15,24H,5-6,9-10H2,(H,25,26,27)/t13-,15-/m1/s1
InChIKeyOCGIYHGXHMLCPX-UKRRQHHQSA-N
XLogP4.04
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71557630) is 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is OCGIYHGXHMLCPX-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H19ClF2N4O3S2/c21-14-3-1-12(2-4-14)15-5-6-24-9-13(15)10-30-18-7-17(23)19(8-16(18)22)32(28,29)27-20-25-11-26-31-20/h1-4,7-8,11,13,15,24H,5-6,9-10H2,(H,25,26,27)/t13-,15-/m1/s1.
What are the key properties of 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 500.98 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71557630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).