5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C₃₃H₃₆Cl₂FN₅O₄S — CID 134459370

About 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134459370) has the molecular formula C₃₃H₃₆Cl₂FN₅O₄S and a molecular weight of 688.65 g/mol. Its IUPAC name is 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 134459370
• Molecular Formula: C₃₃H₃₆Cl₂FN₅O₄S
• Molecular Weight: 688.65 g/mol
• Exact Mass: 687.18
• IUPAC Name: 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CC[C@H](c4cccc(Cl)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
• InChI: InChI=1S/C33H36Cl2FN5O4S/c1-40(2)30-15-22(21-6-5-7-24(34)14-21)9-11-28(30)39-29-18-27(36)32(17-26(29)35)46(42,43)41(33-12-13-37-20-38-33)19-23-8-10-25(44-3)16-31(23)45-4/h5-8,10,12-14,16-18,20,22,28,30,39H,9,11,15,19H2,1-4H3/t22-,28?,30-/m0/s1
• InChIKey: RDXREXCRAMZALA-QFIMMYGASA-N
• XLogP: 7.01
• 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	688.65
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134459370) is 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CC[C@H](c4cccc(Cl)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is RDXREXCRAMZALA-QFIMMYGASA-N. The full InChI is InChI=1S/C33H36Cl2FN5O4S/c1-40(2)30-15-22(21-6-5-7-24(34)14-21)9-11-28(30)39-29-18-27(36)32(17-26(29)35)46(42,43)41(33-12-13-37-20-38-33)19-23-8-10-25(44-3)16-31(23)45-4/h5-8,10,12-14,16-18,20,22,28,30,39H,9,11,15,19H2,1-4H3/t22-,28?,30-/m0/s1.

What are the key properties of 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 688.65 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134459370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134459370 — identifiers, structure, computed properties (public domain)

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