5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
C36H43ClFN5O4S — CID 134429881
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)N(Cc4ccc(OC)cc4OC)c4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1
InChIInChI=1S/C36H43ClFN5O4S/c1-6-8-24-9-7-10-25(17-24)26-12-14-31(33(18-26)42(2)3)41-32-21-30(38)35(20-29(32)37)48(44,45)43(36-15-16-39-23-40-36)22-27-11-13-28(46-4)19-34(27)47-5/h7,9-11,13,15-17,19-21,23,26,31,33,41H,6,8,12,14,18,22H2,1-5H3/t26-,31-,33-/m0/s1
InChIKeyMHIKRCUPRORMTG-CTVJOPNHSA-N
MW696.29 g/mol
LogP7.31
Rot. Bonds13
About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429881) has the molecular formula C36H43ClFN5O4S and a molecular weight of 696.29 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)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-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide |
|---|---|
| PubChem CID | 134429881 |
| Molecular Formula | C36H43ClFN5O4S |
| Molecular Weight | 696.29 g/mol |
| Exact Mass | 695.27 |
| IUPAC Name | 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide |
| SMILES | CCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)N(Cc4ccc(OC)cc4OC)c4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1 |
| InChI | InChI=1S/C36H43ClFN5O4S/c1-6-8-24-9-7-10-25(17-24)26-12-14-31(33(18-26)42(2)3)41-32-21-30(38)35(20-29(32)37)48(44,45)43(36-15-16-39-23-40-36)22-27-11-13-28(46-4)19-34(27)47-5/h7,9-11,13,15-17,19-21,23,26,31,33,41H,6,8,12,14,18,22H2,1-5H3/t26-,31-,33-/m0/s1 |
| InChIKey | MHIKRCUPRORMTG-CTVJOPNHSA-N |
| XLogP | 7.31 |
| TPSA | 96.89 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 696.29 |
| LogP ≤ 5 | 7.31 |
| 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-(3-propylphenyl)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-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429881) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)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-(3-propylphenyl)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-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)N(Cc4ccc(OC)cc4OC)c4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is MHIKRCUPRORMTG-CTVJOPNHSA-N. The full InChI is InChI=1S/C36H43ClFN5O4S/c1-6-8-24-9-7-10-25(17-24)26-12-14-31(33(18-26)42(2)3)41-32-21-30(38)35(20-29(32)37)48(44,45)43(36-15-16-39-23-40-36)22-27-11-13-28(46-4)19-34(27)47-5/h7,9-11,13,15-17,19-21,23,26,31,33,41H,6,8,12,14,18,22H2,1-5H3/t26-,31-,33-/m0/s1.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 696.29 g/mol, XLogP of 7.31, 13 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-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 134429881 — identifiers, structure, computed properties (public domain)
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