5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide

C27H27ClF4N4O4S — CID 139433556

IUPAC5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C27H27ClF4N4O4S/c28-20-14-25(41(37,38)35-26-8-9-33-16-34-26)21(29)15-24(20)39-23-7-6-18(13-22(23)36-10-1-2-11-36)17-4-3-5-19(12-17)40-27(30,31)32/h3-5,8-9,12,14-16,18,22-23H,1-2,6-7,10-11,13H2,(H,33,34,35)/t18-,22-,23-/m0/s1
InChIKeyDFHGNSWUHXYPHU-TZYHBYERSA-N
MW615.05 g/mol
LogP6.15
Rot. Bonds8

About 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide

5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide (PubChem CID 139433556) has the molecular formula C27H27ClF4N4O4S and a molecular weight of 615.05 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide
PubChem CID139433556
Molecular FormulaC27H27ClF4N4O4S
Molecular Weight615.05 g/mol
Exact Mass614.14
IUPAC Name5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C27H27ClF4N4O4S/c28-20-14-25(41(37,38)35-26-8-9-33-16-34-26)21(29)15-24(20)39-23-7-6-18(13-22(23)36-10-1-2-11-36)17-4-3-5-19(12-17)40-27(30,31)32/h3-5,8-9,12,14-16,18,22-23H,1-2,6-7,10-11,13H2,(H,33,34,35)/t18-,22-,23-/m0/s1
InChIKeyDFHGNSWUHXYPHU-TZYHBYERSA-N
XLogP6.15
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide with MolForge

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Related Compounds

US10457654, Example 239
CID 134429964
US11028075, Example 60
CID 139433529
US11028075, Example 67
CID 139433638
US11028075, Example 63
CID 139433716
US11028075, Example 66
CID 139433736
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
US11028075, Example 70
CID 139444076
5-chloro-2-fluoro-4-[[5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
CID 137654032

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide (CID 139433556) is 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide?
The InChIKey is DFHGNSWUHXYPHU-TZYHBYERSA-N. The full InChI is InChI=1S/C27H27ClF4N4O4S/c28-20-14-25(41(37,38)35-26-8-9-33-16-34-26)21(29)15-24(20)39-23-7-6-18(13-22(23)36-10-1-2-11-36)17-4-3-5-19(12-17)40-27(30,31)32/h3-5,8-9,12,14-16,18,22-23H,1-2,6-7,10-11,13H2,(H,33,34,35)/t18-,22-,23-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide?
5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide has a molecular weight of 615.05 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxybenzenesulfonamide is sourced from PubChem (CID 139433556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).