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

C25H25ClF4N4O3S — CID 139433808

IUPAC5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H25ClF4N4O3S/c1-2-32-20-11-16(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)34-24-8-9-31-14-33-24/h3-5,8-10,12-14,16,20-21,32H,2,6-7,11H2,1H3,(H,31,33,34)/t16-,20-,21-/m0/s1
InChIKeyUHHJYEXOXPYDIW-NDXORKPFSA-N
MW573.01 g/mol
LogP5.78
Rot. Bonds8

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

5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433808) has the molecular formula C25H25ClF4N4O3S and a molecular weight of 573.01 g/mol. Its IUPAC name is 5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433808
Molecular FormulaC25H25ClF4N4O3S
Molecular Weight573.01 g/mol
Exact Mass572.13
IUPAC Name5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H25ClF4N4O3S/c1-2-32-20-11-16(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)34-24-8-9-31-14-33-24/h3-5,8-10,12-14,16,20-21,32H,2,6-7,11H2,1H3,(H,31,33,34)/t16-,20-,21-/m0/s1
InChIKeyUHHJYEXOXPYDIW-NDXORKPFSA-N
XLogP5.78
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.01
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433808) is 5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CCN[C@H]1C[C@@H](c2cccc(C(F)(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)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is UHHJYEXOXPYDIW-NDXORKPFSA-N. The full InChI is InChI=1S/C25H25ClF4N4O3S/c1-2-32-20-11-16(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)34-24-8-9-31-14-33-24/h3-5,8-10,12-14,16,20-21,32H,2,6-7,11H2,1H3,(H,31,33,34)/t16-,20-,21-/m0/s1.
What are the key properties of 5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 573.01 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1S,2S,4S)-2-(ethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).