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

C23H25ClF2N4O2S2 — CID 134438176

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

5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438176) has the molecular formula C23H25ClF2N4O2S2 and a molecular weight of 527.06 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134438176
• Molecular Formula: C23H25ClF2N4O2S2
• Molecular Weight: 527.06 g/mol
• Exact Mass: 526.11
• IUPAC Name: 5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CN(C)[C@H]1CC[C@@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
• InChI: InChI=1S/C23H25ClF2N4O2S2/c1-30(2)21-8-7-14(15-5-3-4-6-17(15)25)11-20(21)28-19-13-18(26)22(12-16(19)24)34(31,32)29-23-27-9-10-33-23/h3-6,9-10,12-14,20-21,28H,7-8,11H2,1-2H3,(H,27,29)/t14-,20+,21+/m1/s1
• InChIKey: UDTWJLNMIZTLDC-OREJSRFESA-N
• XLogP: 5.55
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.06
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438176) is 5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1CC[C@@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.

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

The InChIKey is UDTWJLNMIZTLDC-OREJSRFESA-N. The full InChI is InChI=1S/C23H25ClF2N4O2S2/c1-30(2)21-8-7-14(15-5-3-4-6-17(15)25)11-20(21)28-19-13-18(26)22(12-16(19)24)34(31,32)29-23-27-9-10-33-23/h3-6,9-10,12-14,20-21,28H,7-8,11H2,1-2H3,(H,27,29)/t14-,20+,21+/m1/s1.

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

5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 527.06 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1S,2S,5R)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).