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

C25H24ClF5N4O3S — CID 139433686

IUPAC5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2F)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H24ClF5N4O3S/c1-35(2)20-9-14(16-10-15(25(29,30)31)4-5-18(16)27)3-6-21(20)38-22-12-19(28)23(11-17(22)26)39(36,37)34-24-7-8-32-13-33-24/h4-5,7-8,10-14,20-21H,3,6,9H2,1-2H3,(H,32,33,34)/t14-,20-,21-/m0/s1
InChIKeyXYVCREYAFRHTSY-WVFSVQOHSA-N
MW591.00 g/mol
LogP5.87
Rot. Bonds7

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

5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433686) has the molecular formula C25H24ClF5N4O3S and a molecular weight of 591.00 g/mol. Its IUPAC name is 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433686
Molecular FormulaC25H24ClF5N4O3S
Molecular Weight591.00 g/mol
Exact Mass590.12
IUPAC Name5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2F)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H24ClF5N4O3S/c1-35(2)20-9-14(16-10-15(25(29,30)31)4-5-18(16)27)3-6-21(20)38-22-12-19(28)23(11-17(22)26)39(36,37)34-24-7-8-32-13-33-24/h4-5,7-8,10-14,20-21H,3,6,9H2,1-2H3,(H,32,33,34)/t14-,20-,21-/m0/s1
InChIKeyXYVCREYAFRHTSY-WVFSVQOHSA-N
XLogP5.87
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]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)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433686) is 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2F)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is XYVCREYAFRHTSY-WVFSVQOHSA-N. The full InChI is InChI=1S/C25H24ClF5N4O3S/c1-35(2)20-9-14(16-10-15(25(29,30)31)4-5-18(16)27)3-6-21(20)38-22-12-19(28)23(11-17(22)26)39(36,37)34-24-7-8-32-13-33-24/h4-5,7-8,10-14,20-21H,3,6,9H2,1-2H3,(H,32,33,34)/t14-,20-,21-/m0/s1.
What are the key properties of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 591.00 g/mol, XLogP of 5.87, 7 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)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).