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

C26H27ClF4N4O4S — CID 139433736

IUPAC5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H27ClF4N4O4S/c1-35(9-10-36)21-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-22(21)39-23-14-20(28)24(13-19(23)27)40(37,38)34-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21-22,36H,5-6,9-10,12H2,1H3,(H,32,33,34)/t17-,21-,22-/m0/s1
InChIKeyHMDZHRWRDCMAHT-HSQYWUDLSA-N
MW603.04 g/mol
LogP5.10
Rot. Bonds9

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

5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433736) has the molecular formula C26H27ClF4N4O4S and a molecular weight of 603.04 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433736
Molecular FormulaC26H27ClF4N4O4S
Molecular Weight603.04 g/mol
Exact Mass602.14
IUPAC Name5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H27ClF4N4O4S/c1-35(9-10-36)21-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-22(21)39-23-14-20(28)24(13-19(23)27)40(37,38)34-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21-22,36H,5-6,9-10,12H2,1H3,(H,32,33,34)/t17-,21-,22-/m0/s1
InChIKeyHMDZHRWRDCMAHT-HSQYWUDLSA-N
XLogP5.10
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.04
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[2-(2-aminopyridin-4-yl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71718129
US10457654, Example 239
CID 134429964
US11028075, Example 56
CID 139433511
US11028075, Example 60
CID 139433529
US11028075, Example 64
CID 139433556
US11028075, Example 67
CID 139433638
US11028075, Example 63
CID 139433716
US11028075, Example 69
CID 139433751
US11028075, Example 81
CID 139433755
US11028075, Example 86
CID 139433806
US11028075, Example 68
CID 139433808
US11028075, Example 90
CID 139444010

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433736) is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is CN(CCO)[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-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is HMDZHRWRDCMAHT-HSQYWUDLSA-N. The full InChI is InChI=1S/C26H27ClF4N4O4S/c1-35(9-10-36)21-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-22(21)39-23-14-20(28)24(13-19(23)27)40(37,38)34-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21-22,36H,5-6,9-10,12H2,1H3,(H,32,33,34)/t17-,21-,22-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 603.04 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).