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

C21H20ClF2N3O4S2 — CID 71559327

IUPAC4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2C[C@@H](O)CC[C@H]2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H20ClF2N3O4S2/c22-14-3-1-12(2-4-14)16-6-5-15(28)7-13(16)10-31-19-8-18(24)20(9-17(19)23)33(29,30)27-21-25-11-26-32-21/h1-4,8-9,11,13,15-16,28H,5-7,10H2,(H,25,26,27)/t13-,15-,16-/m0/s1
InChIKeyXKUSDXSGJPVRMR-BPUTZDHNSA-N
MW515.99 g/mol
LogP4.59
Rot. Bonds7

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

4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71559327) has the molecular formula C21H20ClF2N3O4S2 and a molecular weight of 515.99 g/mol. Its IUPAC name is 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71559327
Molecular FormulaC21H20ClF2N3O4S2
Molecular Weight515.99 g/mol
Exact Mass515.06
IUPAC Name4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2C[C@@H](O)CC[C@H]2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H20ClF2N3O4S2/c22-14-3-1-12(2-4-14)16-6-5-15(28)7-13(16)10-31-19-8-18(24)20(9-17(19)23)33(29,30)27-21-25-11-26-32-21/h1-4,8-9,11,13,15-16,28H,5-7,10H2,(H,25,26,27)/t13-,15-,16-/m0/s1
InChIKeyXKUSDXSGJPVRMR-BPUTZDHNSA-N
XLogP4.59
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71559327) is 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2C[C@@H](O)CC[C@H]2c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is XKUSDXSGJPVRMR-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H20ClF2N3O4S2/c22-14-3-1-12(2-4-14)16-6-5-15(28)7-13(16)10-31-19-8-18(24)20(9-17(19)23)33(29,30)27-21-25-11-26-32-21/h1-4,8-9,11,13,15-16,28H,5-7,10H2,(H,25,26,27)/t13-,15-,16-/m0/s1.
What are the key properties of 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 515.99 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71559327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).