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

C25H25BrF4N4O3S — CID 139433511

IUPAC5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Br
InChIInChI=1S/C25H25BrF4N4O3S/c1-34(2)20-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-21(20)37-22-13-19(27)23(12-18(22)26)38(35,36)33-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20-21H,6-7,11H2,1-2H3,(H,31,32,33)/t16-,20-,21-/m0/s1
InChIKeyKCKIQBGHAPEZRV-NDXORKPFSA-N
MW617.46 g/mol
LogP5.84
Rot. Bonds7

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

5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433511) has the molecular formula C25H25BrF4N4O3S and a molecular weight of 617.46 g/mol. Its IUPAC name is 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433511
Molecular FormulaC25H25BrF4N4O3S
Molecular Weight617.46 g/mol
Exact Mass616.08
IUPAC Name5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Br
InChIInChI=1S/C25H25BrF4N4O3S/c1-34(2)20-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-21(20)37-22-13-19(27)23(12-18(22)26)38(35,36)33-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20-21H,6-7,11H2,1-2H3,(H,31,32,33)/t16-,20-,21-/m0/s1
InChIKeyKCKIQBGHAPEZRV-NDXORKPFSA-N
XLogP5.84
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.46
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433511) is 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Br.
What is the InChIKey of 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is KCKIQBGHAPEZRV-NDXORKPFSA-N. The full InChI is InChI=1S/C25H25BrF4N4O3S/c1-34(2)20-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-21(20)37-22-13-19(27)23(12-18(22)26)38(35,36)33-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20-21H,6-7,11H2,1-2H3,(H,31,32,33)/t16-,20-,21-/m0/s1.
What are the key properties of 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 617.46 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).