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

C25H24Cl2F4N4O3S — CID 139433806

IUPAC5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H24Cl2F4N4O3S/c1-35(2)20-9-14(16-10-15(25(29,30)31)4-5-17(16)26)3-6-21(20)38-22-12-19(28)23(11-18(22)27)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
InChIKeyYNZUPGHIODLAKN-WVFSVQOHSA-N
MW607.46 g/mol
LogP6.39
Rot. Bonds7

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

5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433806) has the molecular formula C25H24Cl2F4N4O3S and a molecular weight of 607.46 g/mol. Its IUPAC name is 5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433806
Molecular FormulaC25H24Cl2F4N4O3S
Molecular Weight607.46 g/mol
Exact Mass606.09
IUPAC Name5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H24Cl2F4N4O3S/c1-35(2)20-9-14(16-10-15(25(29,30)31)4-5-17(16)26)3-6-21(20)38-22-12-19(28)23(11-18(22)27)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
InChIKeyYNZUPGHIODLAKN-WVFSVQOHSA-N
XLogP6.39
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.46
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)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-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433806) is 5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)ccc2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is YNZUPGHIODLAKN-WVFSVQOHSA-N. The full InChI is InChI=1S/C25H24Cl2F4N4O3S/c1-35(2)20-9-14(16-10-15(25(29,30)31)4-5-17(16)26)3-6-21(20)38-22-12-19(28)23(11-18(22)27)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)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[(1S,2S,4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 607.46 g/mol, XLogP of 6.39, 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)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).