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

C26H25ClF7N5O2S — CID 139433715

IUPAC4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H25ClF7N5O2S/c1-39(2)22-9-14(15-7-16(25(29,30)31)10-17(8-15)26(32,33)34)3-4-20(22)37-21-12-19(28)23(11-18(21)27)42(40,41)38-24-5-6-35-13-36-24/h5-8,10-14,20,22,37H,3-4,9H2,1-2H3,(H,35,36,38)/t14-,20-,22-/m0/s1
InChIKeyYKIAAYFUEBGDBN-FSJXIACGSA-N
MW640.03 g/mol
LogP6.79
Rot. Bonds7

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

4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433715) has the molecular formula C26H25ClF7N5O2S and a molecular weight of 640.03 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433715
Molecular FormulaC26H25ClF7N5O2S
Molecular Weight640.03 g/mol
Exact Mass639.13
IUPAC Name4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H25ClF7N5O2S/c1-39(2)22-9-14(15-7-16(25(29,30)31)10-17(8-15)26(32,33)34)3-4-20(22)37-21-12-19(28)23(11-18(21)27)42(40,41)38-24-5-6-35-13-36-24/h5-8,10-14,20,22,37H,3-4,9H2,1-2H3,(H,35,36,38)/t14-,20-,22-/m0/s1
InChIKeyYKIAAYFUEBGDBN-FSJXIACGSA-N
XLogP6.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.03
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10457654, Example 181
CID 134429674
2-(5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 70685609
US10457654, Example 219
CID 134429681
US10457654, Example 225
CID 134429686
US10457654, Example 231
CID 134429691
US10457654, Example 230
CID 134429692
US10457654, Example 227
CID 134429693
US10457654, Example 236
CID 134429695
US10457654, Example 220
CID 134429884
US10457654, Example 242
CID 134438285
US11028075, Example 62
CID 139433466
US11028075, Example 34
CID 139433472

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433715) is 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is YKIAAYFUEBGDBN-FSJXIACGSA-N. The full InChI is InChI=1S/C26H25ClF7N5O2S/c1-39(2)22-9-14(15-7-16(25(29,30)31)10-17(8-15)26(32,33)34)3-4-20(22)37-21-12-19(28)23(11-18(21)27)42(40,41)38-24-5-6-35-13-36-24/h5-8,10-14,20,22,37H,3-4,9H2,1-2H3,(H,35,36,38)/t14-,20-,22-/m0/s1.
What are the key properties of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 640.03 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).