5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H25ClF2N4O2S2 — CID 134438239

About 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438239) has the molecular formula C20H25ClF2N4O2S2 and a molecular weight of 491.03 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134438239
• Molecular Formula: C20H25ClF2N4O2S2
• Molecular Weight: 491.03 g/mol
• Exact Mass: 490.11
• IUPAC Name: 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(F)CC2)cc1F
• InChI: InChI=1S/C20H25ClF2N4O2S2/c21-14-11-19(31(28,29)26-20-24-7-10-30-20)15(23)12-17(14)25-16-3-1-2-4-18(16)27-8-5-13(22)6-9-27/h7,10-13,16,18,25H,1-6,8-9H2,(H,24,26)/t16-,18-/m0/s1
• InChIKey: WODDOADALCEIIP-WMZOPIPTSA-N
• XLogP: 4.89
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.03
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438239) is 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(F)CC2)cc1F.

What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is WODDOADALCEIIP-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H25ClF2N4O2S2/c21-14-11-19(31(28,29)26-20-24-7-10-30-20)15(23)12-17(14)25-16-3-1-2-4-18(16)27-8-5-13(22)6-9-27/h7,10-13,16,18,25H,1-6,8-9H2,(H,24,26)/t16-,18-/m0/s1.

What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 491.03 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).