5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C26H28ClF3N4O3S — CID 139433568

IUPAC5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(C)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H28ClF3N4O3S/c1-26(29,30)18-6-4-5-16(11-18)17-7-8-22(21(12-17)34(2)3)37-23-14-20(28)24(13-19(23)27)38(35,36)33-25-9-10-31-15-32-25/h4-6,9-11,13-15,17,21-22H,7-8,12H2,1-3H3,(H,31,32,33)/t17-,21-,22-/m0/s1
InChIKeyMVQVCERPBQNKMK-HSQYWUDLSA-N
MW569.05 g/mol
LogP5.83
Rot. Bonds8

About 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433568) has the molecular formula C26H28ClF3N4O3S and a molecular weight of 569.05 g/mol. Its IUPAC name is 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433568
Molecular FormulaC26H28ClF3N4O3S
Molecular Weight569.05 g/mol
Exact Mass568.15
IUPAC Name5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(C)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H28ClF3N4O3S/c1-26(29,30)18-6-4-5-16(11-18)17-7-8-22(21(12-17)34(2)3)37-23-14-20(28)24(13-19(23)27)38(35,36)33-25-9-10-31-15-32-25/h4-6,9-11,13-15,17,21-22H,7-8,12H2,1-3H3,(H,31,32,33)/t17-,21-,22-/m0/s1
InChIKeyMVQVCERPBQNKMK-HSQYWUDLSA-N
XLogP5.83
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433568) is 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(C)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is MVQVCERPBQNKMK-HSQYWUDLSA-N. The full InChI is InChI=1S/C26H28ClF3N4O3S/c1-26(29,30)18-6-4-5-16(11-18)17-7-8-22(21(12-17)34(2)3)37-23-14-20(28)24(13-19(23)27)38(35,36)33-25-9-10-31-15-32-25/h4-6,9-11,13-15,17,21-22H,7-8,12H2,1-3H3,(H,31,32,33)/t17-,21-,22-/m0/s1.
What are the key properties of 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 569.05 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1S,2S,4S)-4-[3-(1,1-difluoroethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).