5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C₃₄H₃₉ClFN₅O₄S — CID 134429897

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429897) has the molecular formula C₃₄H₃₉ClFN₅O₄S and a molecular weight of 668.24 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 134429897
• Molecular Formula: C₃₄H₃₉ClFN₅O₄S
• Molecular Weight: 668.24 g/mol
• Exact Mass: 667.24
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4ccc(C)cc4)C[C@@H]3N(C)C)cc2F)c(OC)c1
• InChI: InChI=1S/C34H39ClFN5O4S/c1-22-6-8-23(9-7-22)24-11-13-29(31(16-24)40(2)3)39-30-19-28(36)33(18-27(30)35)46(42,43)41(34-14-15-37-21-38-34)20-25-10-12-26(44-4)17-32(25)45-5/h6-10,12,14-15,17-19,21,24,29,31,39H,11,13,16,20H2,1-5H3/t24-,29-,31-/m0/s1
• InChIKey: FFSNXMNLUSVYNA-PPSCSQRBSA-N
• XLogP: 6.67
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.24
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429897) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4ccc(C)cc4)C[C@@H]3N(C)C)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is FFSNXMNLUSVYNA-PPSCSQRBSA-N. The full InChI is InChI=1S/C34H39ClFN5O4S/c1-22-6-8-23(9-7-22)24-11-13-29(31(16-24)40(2)3)39-30-19-28(36)33(18-27(30)35)46(42,43)41(34-14-15-37-21-38-34)20-25-10-12-26(44-4)17-32(25)45-5/h6-10,12,14-15,17-19,21,24,29,31,39H,11,13,16,20H2,1-5H3/t24-,29-,31-/m0/s1.

What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 668.24 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134429897 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.