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

C34H36ClF4N5O4S — CID 142330153

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

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 142330153) has the molecular formula C34H36ClF4N5O4S and a molecular weight of 722.21 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 142330153
• Molecular Formula: C34H36ClF4N5O4S
• Molecular Weight: 722.21 g/mol
• Exact Mass: 721.21
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CC[C@H](c4ccc(C(F)(F)F)cc4)C[C@@H]3N(C)C)cc2F)c(OC)c1
• InChI: InChI=1S/C34H36ClF4N5O4S/c1-43(2)30-15-22(21-5-9-24(10-6-21)34(37,38)39)8-12-28(30)42-29-18-27(36)32(17-26(29)35)49(45,46)44(33-13-14-40-20-41-33)19-23-7-11-25(47-3)16-31(23)48-4/h5-7,9-11,13-14,16-18,20,22,28,30,42H,8,12,15,19H2,1-4H3/t22-,28?,30-/m0/s1
• InChIKey: SSRALRDUWFUMGE-QFIMMYGASA-N
• XLogP: 7.38
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.21
LogP ≤ 5	7.38
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-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 142330153) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

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

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CC[C@H](c4ccc(C(F)(F)F)cc4)C[C@@H]3N(C)C)cc2F)c(OC)c1.

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

The InChIKey is SSRALRDUWFUMGE-QFIMMYGASA-N. The full InChI is InChI=1S/C34H36ClF4N5O4S/c1-43(2)30-15-22(21-5-9-24(10-6-21)34(37,38)39)8-12-28(30)42-29-18-27(36)32(17-26(29)35)49(45,46)44(33-13-14-40-20-41-33)19-23-7-11-25(47-3)16-31(23)48-4/h5-7,9-11,13-14,16-18,20,22,28,30,42H,8,12,15,19H2,1-4H3/t22-,28?,30-/m0/s1.

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

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 722.21 g/mol, XLogP of 7.38, 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-[[(2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 142330153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).