N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide

C25H27ClFN3O4S — CID 167488864

IUPACN-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)cn2)c(F)c1
InChIInChI=1S/C25H27ClFN3O4S/c1-30(2)22-5-3-4-6-23(22)34-19-11-13-24(21(27)15-19)35(31,32)29-25-14-12-20(16-28-25)33-18-9-7-17(26)8-10-18/h7-16,22-23H,3-6H2,1-2H3,(H,28,29)/t22-,23-/m0/s1
InChIKeyXPUDOXLGFLSETJ-GOTSBHOMSA-N
MW520.03 g/mol
LogP5.72
Rot. Bonds8

About N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide

N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide (PubChem CID 167488864) has the molecular formula C25H27ClFN3O4S and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide
PubChem CID167488864
Molecular FormulaC25H27ClFN3O4S
Molecular Weight520.03 g/mol
Exact Mass519.14
IUPAC NameN-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)cn2)c(F)c1
InChIInChI=1S/C25H27ClFN3O4S/c1-30(2)22-5-3-4-6-23(22)34-19-11-13-24(21(27)15-19)35(31,32)29-25-14-12-20(16-28-25)33-18-9-7-17(26)8-10-18/h7-16,22-23H,3-6H2,1-2H3,(H,28,29)/t22-,23-/m0/s1
InChIKeyXPUDOXLGFLSETJ-GOTSBHOMSA-N
XLogP5.72
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide (CID 167488864) is N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)cn2)c(F)c1.
What is the InChIKey of N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide?
The InChIKey is XPUDOXLGFLSETJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H27ClFN3O4S/c1-30(2)22-5-3-4-6-23(22)34-19-11-13-24(21(27)15-19)35(31,32)29-25-14-12-20(16-28-25)33-18-9-7-17(26)8-10-18/h7-16,22-23H,3-6H2,1-2H3,(H,28,29)/t22-,23-/m0/s1.
What are the key properties of N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide?
N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide has a molecular weight of 520.03 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenoxy)-2-pyridinyl]-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide is sourced from PubChem (CID 167488864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).