5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
C36H41ClFN5O4S — CID 134429875
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C5CC5)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C36H41ClFN5O4S/c1-42(2)33-17-26(25-7-5-6-24(16-25)23-8-9-23)11-13-31(33)41-32-20-30(38)35(19-29(32)37)48(44,45)43(36-14-15-39-22-40-36)21-27-10-12-28(46-3)18-34(27)47-4/h5-7,10,12,14-16,18-20,22-23,26,31,33,41H,8-9,11,13,17,21H2,1-4H3/t26-,31-,33-/m0/s1
InChIKeyAGLFBCQUFIRRKT-CTVJOPNHSA-N
MW694.27 g/mol
LogP7.24
Rot. Bonds12
About 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429875) has the molecular formula C36H41ClFN5O4S and a molecular weight of 694.27 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
Molecular Properties
| Compound Name | 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide |
|---|---|
| PubChem CID | 134429875 |
| Molecular Formula | C36H41ClFN5O4S |
| Molecular Weight | 694.27 g/mol |
| Exact Mass | 693.26 |
| IUPAC Name | 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-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(N[C@H]3CC[C@H](c4cccc(C5CC5)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1 |
| InChI | InChI=1S/C36H41ClFN5O4S/c1-42(2)33-17-26(25-7-5-6-24(16-25)23-8-9-23)11-13-31(33)41-32-20-30(38)35(19-29(32)37)48(44,45)43(36-14-15-39-22-40-36)21-27-10-12-28(46-3)18-34(27)47-4/h5-7,10,12,14-16,18-20,22-23,26,31,33,41H,8-9,11,13,17,21H2,1-4H3/t26-,31-,33-/m0/s1 |
| InChIKey | AGLFBCQUFIRRKT-CTVJOPNHSA-N |
| XLogP | 7.24 |
| TPSA | 96.89 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 694.27 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429875) is 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-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(N[C@H]3CC[C@H](c4cccc(C5CC5)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is AGLFBCQUFIRRKT-CTVJOPNHSA-N. The full InChI is InChI=1S/C36H41ClFN5O4S/c1-42(2)33-17-26(25-7-5-6-24(16-25)23-8-9-23)11-13-31(33)41-32-20-30(38)35(19-29(32)37)48(44,45)43(36-14-15-39-22-40-36)21-27-10-12-28(46-3)18-34(27)47-4/h5-7,10,12,14-16,18-20,22-23,26,31,33,41H,8-9,11,13,17,21H2,1-4H3/t26-,31-,33-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 694.27 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 134429875 — identifiers, structure, computed properties (public domain)
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