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

C₄₆H₄₈Cl₂F₄N₈O₄S₄ — CID 134459248

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

5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134459248) has the molecular formula C₄₆H₄₈Cl₂F₄N₈O₄S₄ and a molecular weight of 1052.11 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134459248
• Molecular Formula: C₄₆H₄₈Cl₂F₄N₈O₄S₄
• Molecular Weight: 1052.11 g/mol
• Exact Mass: 1050.20
• IUPAC Name: 5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CN(C)[C@H]1CC[C@@H](c2cc(CN(C)[C@H]3CC[C@H](c4ccccc4F)C[C@@H]3Nc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)ccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
• InChI: InChI=1S/C46H48Cl2F4N8O4S4/c1-59(2)41-12-9-28(20-39(41)55-37-23-35(51)43(21-31(37)47)67(61,62)57-45-53-14-16-65-45)30-18-26(8-11-34(30)50)25-60(3)42-13-10-27(29-6-4-5-7-33(29)49)19-40(42)56-38-24-36(52)44(22-32(38)48)68(63,64)58-46-54-15-17-66-46/h4-8,11,14-18,21-24,27-28,39-42,55-56H,9-10,12-13,19-20,25H2,1-3H3,(H,53,57)(H,54,58)/t27-,28+,39-,40-,41-,42-/m0/s1
• InChIKey: RHVVXYWUNCWNFI-PWCYRYRBSA-N
• XLogP: 10.99
• TPSA: 148.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.11
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134459248) is 5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1CC[C@@H](c2cc(CN(C)[C@H]3CC[C@H](c4ccccc4F)C[C@@H]3Nc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)ccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.

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

The InChIKey is RHVVXYWUNCWNFI-PWCYRYRBSA-N. The full InChI is InChI=1S/C46H48Cl2F4N8O4S4/c1-59(2)41-12-9-28(20-39(41)55-37-23-35(51)43(21-31(37)47)67(61,62)57-45-53-14-16-65-45)30-18-26(8-11-34(30)50)25-60(3)42-13-10-27(29-6-4-5-7-33(29)49)19-40(42)56-38-24-36(52)44(22-32(38)48)68(63,64)58-46-54-15-17-66-46/h4-8,11,14-18,21-24,27-28,39-42,55-56H,9-10,12-13,19-20,25H2,1-3H3,(H,53,57)(H,54,58)/t27-,28+,39-,40-,41-,42-/m0/s1.

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

5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 1052.11 g/mol, XLogP of 10.99, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1S,2S,5R)-5-[5-[[[(1S,2S,4S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(2-fluorophenyl)cyclohexyl]-methylamino]methyl]-2-fluorophenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134459248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134459248 — identifiers, structure, computed properties (public domain)

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