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

C25H25ClF5N5O2S — CID 139433579

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2ccc(F)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H25ClF5N5O2S/c1-36(2)22-10-15(14-3-5-18(27)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-17(21)26)39(37,38)35-24-7-8-32-13-33-24/h3,5,7-9,11-13,15,20,22,34H,4,6,10H2,1-2H3,(H,32,33,35)/t15-,20-,22-/m0/s1
InChIKeyLUCQCGQESYEARR-LVWPNOBMSA-N
MW590.02 g/mol
LogP5.91
Rot. Bonds7

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

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433579) has the molecular formula C25H25ClF5N5O2S and a molecular weight of 590.02 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433579
Molecular FormulaC25H25ClF5N5O2S
Molecular Weight590.02 g/mol
Exact Mass589.13
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2ccc(F)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H25ClF5N5O2S/c1-36(2)22-10-15(14-3-5-18(27)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-17(21)26)39(37,38)35-24-7-8-32-13-33-24/h3,5,7-9,11-13,15,20,22,34H,4,6,10H2,1-2H3,(H,32,33,35)/t15-,20-,22-/m0/s1
InChIKeyLUCQCGQESYEARR-LVWPNOBMSA-N
XLogP5.91
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.02
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-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-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433579) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2ccc(F)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is LUCQCGQESYEARR-LVWPNOBMSA-N. The full InChI is InChI=1S/C25H25ClF5N5O2S/c1-36(2)22-10-15(14-3-5-18(27)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-17(21)26)39(37,38)35-24-7-8-32-13-33-24/h3,5,7-9,11-13,15,20,22,34H,4,6,10H2,1-2H3,(H,32,33,35)/t15-,20-,22-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 590.02 g/mol, XLogP of 5.91, 7 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-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).