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

C24H23ClF4N4O3S — CID 139433716

IUPAC5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H23ClF4N4O3S/c1-30-19-10-15(14-3-2-4-16(9-14)24(27,28)29)5-6-20(19)36-21-12-18(26)22(11-17(21)25)37(34,35)33-23-7-8-31-13-32-23/h2-4,7-9,11-13,15,19-20,30H,5-6,10H2,1H3,(H,31,32,33)/t15-,19-,20-/m0/s1
InChIKeyMDKCELRFUYZUEM-YSSFQJQWSA-N
MW558.99 g/mol
LogP5.39
Rot. Bonds7

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

5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433716) has the molecular formula C24H23ClF4N4O3S and a molecular weight of 558.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433716
Molecular FormulaC24H23ClF4N4O3S
Molecular Weight558.99 g/mol
Exact Mass558.11
IUPAC Name5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H23ClF4N4O3S/c1-30-19-10-15(14-3-2-4-16(9-14)24(27,28)29)5-6-20(19)36-21-12-18(26)22(11-17(21)25)37(34,35)33-23-7-8-31-13-32-23/h2-4,7-9,11-13,15,19-20,30H,5-6,10H2,1H3,(H,31,32,33)/t15-,19-,20-/m0/s1
InChIKeyMDKCELRFUYZUEM-YSSFQJQWSA-N
XLogP5.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-aminopyridin-4-yl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71718129
3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
CID 71720480
5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71720515
4-[[(3S,4R)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 89556077
4-((trans-4-(4-chlorophenyl)piperidin-3-yl)methoxy)-2,5-difluoro-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89556129
5-chloro-2-fluoro-4-[[5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 137633146
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 66
CID 139433736

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433716) is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-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-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is CN[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-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is MDKCELRFUYZUEM-YSSFQJQWSA-N. The full InChI is InChI=1S/C24H23ClF4N4O3S/c1-30-19-10-15(14-3-2-4-16(9-14)24(27,28)29)5-6-20(19)36-21-12-18(26)22(11-17(21)25)37(34,35)33-23-7-8-31-13-32-23/h2-4,7-9,11-13,15,19-20,30H,5-6,10H2,1H3,(H,31,32,33)/t15-,19-,20-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 558.99 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).